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

C24H28N8O2 — CID 90115104

IUPACN-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)c1
InChIInChI=1S/C24H28N8O2/c1-16(17-5-4-6-19(11-17)34-3)28-24(33)32-9-7-31(8-10-32)23-20-12-21(18-13-27-30(2)14-18)29-22(20)25-15-26-23/h4-6,11-16H,7-10H2,1-3H3,(H,28,33)(H,25,26,29)/t16-/m0/s1
InChIKeyJHFAROMPUFNADQ-INIZCTEOSA-N
MW460.54 g/mol
LogP2.96
Rot. Bonds5

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

N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 90115104) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID90115104
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC NameN-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)c1
InChIInChI=1S/C24H28N8O2/c1-16(17-5-4-6-19(11-17)34-3)28-24(33)32-9-7-31(8-10-32)23-20-12-21(18-13-27-30(2)14-18)29-22(20)25-15-26-23/h4-6,11-16H,7-10H2,1-3H3,(H,28,33)(H,25,26,29)/t16-/m0/s1
InChIKeyJHFAROMPUFNADQ-INIZCTEOSA-N
XLogP2.96
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 90115104) is N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is COc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)c1.
What is the InChIKey of N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is JHFAROMPUFNADQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-16(17-5-4-6-19(11-17)34-3)28-24(33)32-9-7-31(8-10-32)23-20-12-21(18-13-27-30(2)14-18)29-22(20)25-15-26-23/h4-6,11-16H,7-10H2,1-3H3,(H,28,33)(H,25,26,29)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90115104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).