[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine

C82H125N17O4 — CID 159509228

About [4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine

[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 159509228) has the molecular formula C82H125N17O4 and a molecular weight of 1413.02 g/mol. Its IUPAC name is [4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: [4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 159509228
• Molecular Formula: C82H125N17O4
• Molecular Weight: 1413.02 g/mol
• Exact Mass: 1412.01
• IUPAC Name: [4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CC[C@@H]1C[C@H]1Nc1ncc2c(C3CCN(C(=O)C4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)C4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C)CC3)cn(C3CCC(C)CC3)c2n1
• InChI: InChI=1S/2C29H44N6O2.C24H37N5/c2*1-3-19-15-26(19)31-29-30-16-24-25(18-35(27(24)32-29)22-6-8-23(36)9-7-22)20-10-13-34(14-11-20)28(37)21-5-4-12-33(2)17-21;1-4-17-13-22(17)26-24-25-14-20-21(18-9-11-28(3)12-10-18)15-29(23(20)27-24)19-7-5-16(2)6-8-19/h2*16,18-23,26,36H,3-15,17H2,1-2H3,(H,30,31,32);14-19,22H,4-13H2,1-3H3,(H,25,26,27)/t2*19-,21?,22?,23?,26-;16?,17-,19?,22-/m100/s1
• InChIKey: MAJQQGJMEXIIAQ-LKEJIDTQSA-N
• XLogP: 13.53
• TPSA: 219.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.02
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of [4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 159509228) is [4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for [4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for [4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine is CC[C@@H]1C[C@H]1Nc1ncc2c(C3CCN(C(=O)C4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)C4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C)CC3)cn(C3CCC(C)CC3)c2n1.

What is the InChIKey of [4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is MAJQQGJMEXIIAQ-LKEJIDTQSA-N. The full InChI is InChI=1S/2C29H44N6O2.C24H37N5/c2*1-3-19-15-26(19)31-29-30-16-24-25(18-35(27(24)32-29)22-6-8-23(36)9-7-22)20-10-13-34(14-11-20)28(37)21-5-4-12-33(2)17-21;1-4-17-13-22(17)26-24-25-14-20-21(18-9-11-28(3)12-10-18)15-29(23(20)27-24)19-7-5-16(2)6-8-19/h2*16,18-23,26,36H,3-15,17H2,1-2H3,(H,30,31,32);14-19,22H,4-13H2,1-3H3,(H,25,26,27)/t2*19-,21?,22?,23?,26-;16?,17-,19?,22-/m100/s1.

What are the key properties of [4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine?

[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 1413.02 g/mol, XLogP of 13.53, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone;N-[(1S,2S)-2-ethylcyclopropyl]-7-(4-methylcyclohexyl)-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 159509228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).