3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

C57H65ClN18O3 — CID 167547345

About 3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (PubChem CID 167547345) has the molecular formula C57H65ClN18O3 and a molecular weight of 1085.72 g/mol. Its IUPAC name is 3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 167547345
• Molecular Formula: C57H65ClN18O3
• Molecular Weight: 1085.72 g/mol
• Exact Mass: 1084.52
• IUPAC Name: 3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• SMILES: [C-]#[N+]c1cnc(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)nc1-c1cn(C2CC2)c2ncccc12.[C-]#[N+]c1cnc(Nc2cc(NC(=O)CCCl)c(N(C)CCN(C)C)cc2OC)nc1-c1cn(C2CC2)c2ncccc12
• InChI: InChI=1S/C30H34ClN9O2.C27H31N9O/c1-32-24-17-34-30(37-28(24)21-18-40(19-8-9-19)29-20(21)7-6-12-33-29)36-23-15-22(35-27(41)10-11-31)25(16-26(23)42-5)39(4)14-13-38(2)3;1-29-22-15-31-27(32-21-13-20(28)23(14-24(21)37-5)35(4)12-11-34(2)3)33-25(22)19-16-36(17-8-9-17)26-18(19)7-6-10-30-26/h6-7,12,15-19H,8-11,13-14H2,2-5H3,(H,35,41)(H,34,36,37);6-7,10,13-17H,8-9,11-12,28H2,2-5H3,(H,31,32,33)
• InChIKey: BYNDWSLLIISGMB-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 206.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.72
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The IUPAC name of 3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (CID 167547345) is 3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

What is the SMILES notation for 3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The canonical SMILES for 3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is [C-]#[N+]c1cnc(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)nc1-c1cn(C2CC2)c2ncccc12.[C-]#[N+]c1cnc(Nc2cc(NC(=O)CCCl)c(N(C)CCN(C)C)cc2OC)nc1-c1cn(C2CC2)c2ncccc12.

What is the InChIKey of 3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The InChIKey is BYNDWSLLIISGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN9O2.C27H31N9O/c1-32-24-17-34-30(37-28(24)21-18-40(19-8-9-19)29-20(21)7-6-12-33-29)36-23-15-22(35-27(41)10-11-31)25(16-26(23)42-5)39(4)14-13-38(2)3;1-29-22-15-31-27(32-21-13-20(28)23(14-24(21)37-5)35(4)12-11-34(2)3)33-25(22)19-16-36(17-8-9-17)26-18(19)7-6-10-30-26/h6-7,12,15-19H,8-11,13-14H2,2-5H3,(H,35,41)(H,34,36,37);6-7,10,13-17H,8-9,11-12,28H2,2-5H3,(H,31,32,33).

What are the key properties of 3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 1085.72 g/mol, XLogP of 10.41, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-[[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide;4-N-[4-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 167547345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).