2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine

C35H46ClN15 — CID 129275648

About 2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine

2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine (PubChem CID 129275648) has the molecular formula C35H46ClN15 and a molecular weight of 712.31 g/mol. Its IUPAC name is 2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine
• PubChem CID: 129275648
• Molecular Formula: C35H46ClN15
• Molecular Weight: 712.31 g/mol
• Exact Mass: 711.37
• IUPAC Name: 2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine
• SMILES: Cc1cc(Nc2nc(N[C@@H](C)C3CC3)c3[nH]cnc3n2)nn1C(C)CC[C@@H](C1CC1)N(C)c1nc(Nc2cn(C(C)C)nc2Cl)nc2[nH]ccc12
• InChI: InChI=1S/C35H46ClN15/c1-18(2)50-16-25(29(36)48-50)41-34-43-30-24(13-14-37-30)33(46-34)49(6)26(23-10-11-23)12-7-19(3)51-20(4)15-27(47-51)42-35-44-31-28(38-17-39-31)32(45-35)40-21(5)22-8-9-22/h13-19,21-23,26H,7-12H2,1-6H3,(H2,37,41,43,46)(H3,38,39,40,42,44,45,47)/t19?,21-,26-/m0/s1
• InChIKey: WGANVLZVDUGZQS-ODTOREPPSA-N
• XLogP: 7.51
• TPSA: 171.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.31
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine?

The IUPAC name of 2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine (CID 129275648) is 2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine.

What is the SMILES notation for 2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine?

The canonical SMILES for 2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine is Cc1cc(Nc2nc(N[C@@H](C)C3CC3)c3[nH]cnc3n2)nn1C(C)CC[C@@H](C1CC1)N(C)c1nc(Nc2cn(C(C)C)nc2Cl)nc2[nH]ccc12.

What is the InChIKey of 2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine?

The InChIKey is WGANVLZVDUGZQS-ODTOREPPSA-N. The full InChI is InChI=1S/C35H46ClN15/c1-18(2)50-16-25(29(36)48-50)41-34-43-30-24(13-14-37-30)33(46-34)49(6)26(23-10-11-23)12-7-19(3)51-20(4)15-27(47-51)42-35-44-31-28(38-17-39-31)32(45-35)40-21(5)22-8-9-22/h13-19,21-23,26H,7-12H2,1-6H3,(H2,37,41,43,46)(H3,38,39,40,42,44,45,47)/t19?,21-,26-/m0/s1.

What are the key properties of 2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine?

2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine has a molecular weight of 712.31 g/mol, XLogP of 7.51, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 129275648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).