4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide

C26H27ClN6O2 — CID 90115466

IUPAC4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C26H27ClN6O2/c1-17(19-4-3-5-21(14-19)35-2)30-26(34)33-12-10-32(11-13-33)25-22-15-23(31-24(22)28-16-29-25)18-6-8-20(27)9-7-18/h3-9,14-17H,10-13H2,1-2H3,(H,30,34)(H,28,29,31)/t17-/m0/s1
InChIKeyMXVWXBGAXBZXLK-KRWDZBQOSA-N
MW491.00 g/mol
LogP4.88
Rot. Bonds5

About 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide

4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 90115466) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
PubChem CID90115466
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Name4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C26H27ClN6O2/c1-17(19-4-3-5-21(14-19)35-2)30-26(34)33-12-10-32(11-13-33)25-22-15-23(31-24(22)28-16-29-25)18-6-8-20(27)9-7-18/h3-9,14-17H,10-13H2,1-2H3,(H,30,34)(H,28,29,31)/t17-/m0/s1
InChIKeyMXVWXBGAXBZXLK-KRWDZBQOSA-N
XLogP4.88
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Limk-IN-2
CID 162361997
(r)-6-(4-Methoxyphenyl)-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53759588
(2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162643942
(2S)-2-[[6-[2-methoxy-4-[(2-piperazin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162646903
N-[(1R)-1-phenylethyl]-6-(2-propan-2-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162647772
6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162648476
N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 162658076
(2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162666226
6-(2-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162667638
(2S)-2-[[6-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162669485
(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162670096
4-(3-Methoxybenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 24993164

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide (CID 90115466) is 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide is COc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is MXVWXBGAXBZXLK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-17(19-4-3-5-21(14-19)35-2)30-26(34)33-12-10-32(11-13-33)25-22-15-23(31-24(22)28-16-29-25)18-6-8-20(27)9-7-18/h3-9,14-17H,10-13H2,1-2H3,(H,30,34)(H,28,29,31)/t17-/m0/s1.
What are the key properties of 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 491.00 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 90115466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).