2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide

C32H36ClN9O2S — CID 137348361

IUPAC2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide
SMILESCc1ncccc1-c1c(Cl)sc2ccc(NC(=O)NCC(=O)NCCCN(C)[C@@H]3CCCN(c4ncnc5c4CC=N5)C3)cc12
InChIInChI=1S/C32H36ClN9O2S/c1-20-23(7-3-11-34-20)28-25-16-21(8-9-26(25)45-29(28)33)40-32(44)37-17-27(43)35-12-5-14-41(2)22-6-4-15-42(18-22)31-24-10-13-36-30(24)38-19-39-31/h3,7-9,11,13,16,19,22H,4-6,10,12,14-15,17-18H2,1-2H3,(H,35,43)(H2,37,40,44)/t22-/m1/s1
InChIKeyBUHUWDQAOUQQHQ-JOCHJYFZSA-N
MW646.22 g/mol
LogP5.20
Rot. Bonds10

About 2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide

2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide (PubChem CID 137348361) has the molecular formula C32H36ClN9O2S and a molecular weight of 646.22 g/mol. Its IUPAC name is 2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide.

Molecular Properties

Compound Name2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide
PubChem CID137348361
Molecular FormulaC32H36ClN9O2S
Molecular Weight646.22 g/mol
Exact Mass645.24
IUPAC Name2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide
SMILESCc1ncccc1-c1c(Cl)sc2ccc(NC(=O)NCC(=O)NCCCN(C)[C@@H]3CCCN(c4ncnc5c4CC=N5)C3)cc12
InChIInChI=1S/C32H36ClN9O2S/c1-20-23(7-3-11-34-20)28-25-16-21(8-9-26(25)45-29(28)33)40-32(44)37-17-27(43)35-12-5-14-41(2)22-6-4-15-42(18-22)31-24-10-13-36-30(24)38-19-39-31/h3,7-9,11,13,16,19,22H,4-6,10,12,14-15,17-18H2,1-2H3,(H,35,43)(H2,37,40,44)/t22-/m1/s1
InChIKeyBUHUWDQAOUQQHQ-JOCHJYFZSA-N
XLogP5.20
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.22
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide?
The IUPAC name of 2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide (CID 137348361) is 2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide.
What is the SMILES notation for 2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide?
The canonical SMILES for 2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide is Cc1ncccc1-c1c(Cl)sc2ccc(NC(=O)NCC(=O)NCCCN(C)[C@@H]3CCCN(c4ncnc5c4CC=N5)C3)cc12.
What is the InChIKey of 2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide?
The InChIKey is BUHUWDQAOUQQHQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H36ClN9O2S/c1-20-23(7-3-11-34-20)28-25-16-21(8-9-26(25)45-29(28)33)40-32(44)37-17-27(43)35-12-5-14-41(2)22-6-4-15-42(18-22)31-24-10-13-36-30(24)38-19-39-31/h3,7-9,11,13,16,19,22H,4-6,10,12,14-15,17-18H2,1-2H3,(H,35,43)(H2,37,40,44)/t22-/m1/s1.
What are the key properties of 2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide?
2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide has a molecular weight of 646.22 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide is sourced from PubChem (CID 137348361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).