ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate

C21H22ClN7O2 — CID 134815125

IUPACethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCN(c4ncnc5[nH]cc(Cl)c45)[C@@H](C)C3)[nH]c2c1
InChIInChI=1S/C21H22ClN7O2/c1-3-31-20(30)13-4-5-15-16(8-13)27-21(26-15)28-6-7-29(12(2)10-28)19-17-14(22)9-23-18(17)24-11-25-19/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,26,27)(H,23,24,25)/t12-/m0/s1
InChIKeyXVFGZXGASMIMRX-LBPRGKRZSA-N
MW439.91 g/mol
LogP3.38
Rot. Bonds4

About ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate

ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 134815125) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate
PubChem CID134815125
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Nameethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCN(c4ncnc5[nH]cc(Cl)c45)[C@@H](C)C3)[nH]c2c1
InChIInChI=1S/C21H22ClN7O2/c1-3-31-20(30)13-4-5-15-16(8-13)27-21(26-15)28-6-7-29(12(2)10-28)19-17-14(22)9-23-18(17)24-11-25-19/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,26,27)(H,23,24,25)/t12-/m0/s1
InChIKeyXVFGZXGASMIMRX-LBPRGKRZSA-N
XLogP3.38
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate (CID 134815125) is ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(N3CCN(c4ncnc5[nH]cc(Cl)c45)[C@@H](C)C3)[nH]c2c1.
What is the InChIKey of ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is XVFGZXGASMIMRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-3-31-20(30)13-4-5-15-16(8-13)27-21(26-15)28-6-7-29(12(2)10-28)19-17-14(22)9-23-18(17)24-11-25-19/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,26,27)(H,23,24,25)/t12-/m0/s1.
What are the key properties of ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate?
ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 439.91 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 134815125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).