N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide

C23H29N7O2 — CID 91824872

IUPACN-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESCCN(C)c1nccc(N2CCC(Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)n1
InChIInChI=1S/C23H29N7O2/c1-4-29(3)23-24-11-9-21(28-23)30-12-10-20(15-30)32-19-7-5-17(6-8-19)16(2)27-22(31)18-13-25-26-14-18/h5-9,11,13-14,16,20H,4,10,12,15H2,1-3H3,(H,25,26)(H,27,31)/t16-,20?/m0/s1
InChIKeyPLOQMVLUHJELDG-DJZRFWRSSA-N
MW435.53 g/mol
LogP2.80
Rot. Bonds8

About N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide

N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 91824872) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
PubChem CID91824872
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC NameN-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESCCN(C)c1nccc(N2CCC(Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)n1
InChIInChI=1S/C23H29N7O2/c1-4-29(3)23-24-11-9-21(28-23)30-12-10-20(15-30)32-19-7-5-17(6-8-19)16(2)27-22(31)18-13-25-26-14-18/h5-9,11,13-14,16,20H,4,10,12,15H2,1-3H3,(H,25,26)(H,27,31)/t16-,20?/m0/s1
InChIKeyPLOQMVLUHJELDG-DJZRFWRSSA-N
XLogP2.80
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide (CID 91824872) is N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide is CCN(C)c1nccc(N2CCC(Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)n1.
What is the InChIKey of N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is PLOQMVLUHJELDG-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-4-29(3)23-24-11-9-21(28-23)30-12-10-20(15-30)32-19-7-5-17(6-8-19)16(2)27-22(31)18-13-25-26-14-18/h5-9,11,13-14,16,20H,4,10,12,15H2,1-3H3,(H,25,26)(H,27,31)/t16-,20?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 91824872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).