N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide

C44H45N15O3 — CID 129213594

IUPACN-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cnc3[nH]cc(-c4cccc(N5CCOC(n6cc(-c7cccc(N8CCNCC8)n7)c7cc(NC(=O)c8n[nH]c(C)c8C)cnc76)C5)n4)c3c2)c1C
InChIInChI=1S/C44H45N15O3/c1-24-26(3)53-55-39(24)43(60)49-28-17-30-32(21-47-41(30)46-19-28)34-7-5-10-37(51-34)58-15-16-62-38(23-58)59-22-33(35-8-6-9-36(52-35)57-13-11-45-12-14-57)31-18-29(20-48-42(31)59)50-44(61)40-25(2)27(4)54-56-40/h5-10,17-22,38,45H,11-16,23H2,1-4H3,(H,46,47)(H,49,60)(H,50,61)(H,53,55)(H,54,56)
InChIKeyVESCNLURBHCOQN-UHFFFAOYSA-N
MW831.95 g/mol
LogP5.67
Rot. Bonds9

About N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide

N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide (PubChem CID 129213594) has the molecular formula C44H45N15O3 and a molecular weight of 831.95 g/mol. Its IUPAC name is N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
PubChem CID129213594
Molecular FormulaC44H45N15O3
Molecular Weight831.95 g/mol
Exact Mass831.38
IUPAC NameN-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cnc3[nH]cc(-c4cccc(N5CCOC(n6cc(-c7cccc(N8CCNCC8)n7)c7cc(NC(=O)c8n[nH]c(C)c8C)cnc76)C5)n4)c3c2)c1C
InChIInChI=1S/C44H45N15O3/c1-24-26(3)53-55-39(24)43(60)49-28-17-30-32(21-47-41(30)46-19-28)34-7-5-10-37(51-34)58-15-16-62-38(23-58)59-22-33(35-8-6-9-36(52-35)57-13-11-45-12-14-57)31-18-29(20-48-42(31)59)50-44(61)40-25(2)27(4)54-56-40/h5-10,17-22,38,45H,11-16,23H2,1-4H3,(H,46,47)(H,49,60)(H,50,61)(H,53,55)(H,54,56)
InChIKeyVESCNLURBHCOQN-UHFFFAOYSA-N
XLogP5.67
TPSA215.58 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500831.95
LogP ≤ 55.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide (CID 129213594) is N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)Nc2cnc3[nH]cc(-c4cccc(N5CCOC(n6cc(-c7cccc(N8CCNCC8)n7)c7cc(NC(=O)c8n[nH]c(C)c8C)cnc76)C5)n4)c3c2)c1C.
What is the InChIKey of N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The InChIKey is VESCNLURBHCOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N15O3/c1-24-26(3)53-55-39(24)43(60)49-28-17-30-32(21-47-41(30)46-19-28)34-7-5-10-37(51-34)58-15-16-62-38(23-58)59-22-33(35-8-6-9-36(52-35)57-13-11-45-12-14-57)31-18-29(20-48-42(31)59)50-44(61)40-25(2)27(4)54-56-40/h5-10,17-22,38,45H,11-16,23H2,1-4H3,(H,46,47)(H,49,60)(H,50,61)(H,53,55)(H,54,56).
What are the key properties of N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide has a molecular weight of 831.95 g/mol, XLogP of 5.67, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[2-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-3-(6-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]morpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 129213594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).