[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C27H36ClN7O3 — CID 122490621

About [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 122490621) has the molecular formula C27H36ClN7O3 and a molecular weight of 542.08 g/mol. Its IUPAC name is [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 122490621
• Molecular Formula: C27H36ClN7O3
• Molecular Weight: 542.08 g/mol
• Exact Mass: 541.26
• IUPAC Name: [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• SMILES: CC[C@H](C)Nc1nc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(Cl)c12
• InChI: InChI=1S/C27H36ClN7O3/c1-4-17(2)30-25-23-20(28)16-29-24(23)32-27(33-25)31-21-6-5-18(15-22(21)37-3)26(36)35-9-7-19(8-10-35)34-11-13-38-14-12-34/h5-6,15-17,19H,4,7-14H2,1-3H3,(H3,29,30,31,32,33)/t17-/m0/s1
• InChIKey: DEVYAHPNXMADQQ-KRWDZBQOSA-N
• XLogP: 4.51
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.08
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 122490621) is [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CC[C@H](C)Nc1nc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(Cl)c12.

What is the InChIKey of [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The InChIKey is DEVYAHPNXMADQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H36ClN7O3/c1-4-17(2)30-25-23-20(28)16-29-24(23)32-27(33-25)31-21-6-5-18(15-22(21)37-3)26(36)35-9-7-19(8-10-35)34-11-13-38-14-12-34/h5-6,15-17,19H,4,7-14H2,1-3H3,(H3,29,30,31,32,33)/t17-/m0/s1.

What are the key properties of [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 542.08 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 122490621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).