4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid

C53H57N9O3 — CID 169203968

IUPAC4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESCc1cccnc1[C@@H]1CCC(CC(C)(C)c2ccc(C(=O)Nc3cccc(-c4ncnc5[nH]c(-c6ccc(C(=O)O)cc6)cc45)c3C)cc2)[C@H](c2ncccc2C)N1CCNC1CNC1
InChIInChI=1S/C53H57N9O3/c1-32-9-7-23-56-46(32)45-22-19-38(49(47-33(2)10-8-24-57-47)62(45)26-25-55-40-29-54-30-40)28-53(4,5)39-20-17-36(18-21-39)51(63)61-43-12-6-11-41(34(43)3)48-42-27-44(60-50(42)59-31-58-48)35-13-15-37(16-14-35)52(64)65/h6-18,20-21,23-24,27,31,38,40,45,49,54-55H,19,22,25-26,28-30H2,1-5H3,(H,61,63)(H,64,65)(H,58,59,60)/t38?,45-,49+/m0/s1
InChIKeyHILLKLBPNALNIC-IHLCNQDOSA-N
MW868.10 g/mol
LogP9.38
Rot. Bonds14

About 4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid

4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid (PubChem CID 169203968) has the molecular formula C53H57N9O3 and a molecular weight of 868.10 g/mol. Its IUPAC name is 4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
PubChem CID169203968
Molecular FormulaC53H57N9O3
Molecular Weight868.10 g/mol
Exact Mass867.46
IUPAC Name4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESCc1cccnc1[C@@H]1CCC(CC(C)(C)c2ccc(C(=O)Nc3cccc(-c4ncnc5[nH]c(-c6ccc(C(=O)O)cc6)cc45)c3C)cc2)[C@H](c2ncccc2C)N1CCNC1CNC1
InChIInChI=1S/C53H57N9O3/c1-32-9-7-23-56-46(32)45-22-19-38(49(47-33(2)10-8-24-57-47)62(45)26-25-55-40-29-54-30-40)28-53(4,5)39-20-17-36(18-21-39)51(63)61-43-12-6-11-41(34(43)3)48-42-27-44(60-50(42)59-31-58-48)35-13-15-37(16-14-35)52(64)65/h6-18,20-21,23-24,27,31,38,40,45,49,54-55H,19,22,25-26,28-30H2,1-5H3,(H,61,63)(H,64,65)(H,58,59,60)/t38?,45-,49+/m0/s1
InChIKeyHILLKLBPNALNIC-IHLCNQDOSA-N
XLogP9.38
TPSA161.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.10
LogP ≤ 59.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The IUPAC name of 4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid (CID 169203968) is 4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid is Cc1cccnc1[C@@H]1CCC(CC(C)(C)c2ccc(C(=O)Nc3cccc(-c4ncnc5[nH]c(-c6ccc(C(=O)O)cc6)cc45)c3C)cc2)[C@H](c2ncccc2C)N1CCNC1CNC1.
What is the InChIKey of 4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The InChIKey is HILLKLBPNALNIC-IHLCNQDOSA-N. The full InChI is InChI=1S/C53H57N9O3/c1-32-9-7-23-56-46(32)45-22-19-38(49(47-33(2)10-8-24-57-47)62(45)26-25-55-40-29-54-30-40)28-53(4,5)39-20-17-36(18-21-39)51(63)61-43-12-6-11-41(34(43)3)48-42-27-44(60-50(42)59-31-58-48)35-13-15-37(16-14-35)52(64)65/h6-18,20-21,23-24,27,31,38,40,45,49,54-55H,19,22,25-26,28-30H2,1-5H3,(H,61,63)(H,64,65)(H,58,59,60)/t38?,45-,49+/m0/s1.
What are the key properties of 4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid has a molecular weight of 868.10 g/mol, XLogP of 9.38, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 169203968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).