N-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

C24H23ClN6O — CID 58628658

IUPACN-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESNC[C@@H]1CCCN1c1ccccc1NC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1
InChIInChI=1S/C24H23ClN6O/c25-18-9-7-16(8-10-18)20-14-28-31-15-17(13-27-23(20)31)24(32)29-21-5-1-2-6-22(21)30-11-3-4-19(30)12-26/h1-2,5-10,13-15,19H,3-4,11-12,26H2,(H,29,32)/t19-/m0/s1
InChIKeyMTEJPZLFYSOQKE-IBGZPJMESA-N
MW446.94 g/mol
LogP4.23
Rot. Bonds5

About N-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 58628658) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is N-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID58628658
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC NameN-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESNC[C@@H]1CCCN1c1ccccc1NC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1
InChIInChI=1S/C24H23ClN6O/c25-18-9-7-16(8-10-18)20-14-28-31-15-17(13-27-23(20)31)24(32)29-21-5-1-2-6-22(21)30-11-3-4-19(30)12-26/h1-2,5-10,13-15,19H,3-4,11-12,26H2,(H,29,32)/t19-/m0/s1
InChIKeyMTEJPZLFYSOQKE-IBGZPJMESA-N
XLogP4.23
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 58628608
3-(4-chlorophenyl)-N-[2-[4-(methylamino)piperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 58628283
3-(4-chlorophenyl)-N-[2-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 58628338
1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea
CID 58628657
N-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-piperazin-1-ylbenzamide
CID 58628505
2-[2-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzamide
CID 113284612
[1-[4-(4-chlorophenyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanamine
CID 103279291
1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea
CID 58628835
[(2S)-1-(2-fluorophenyl)pyrrolidin-2-yl]methanamine
CID 130691324
1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidin-3-ol
CID 56701762
2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide
CID 113284607
N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide
CID 18287671

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 58628658) is N-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is NC[C@@H]1CCCN1c1ccccc1NC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1.
What is the InChIKey of N-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is MTEJPZLFYSOQKE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23ClN6O/c25-18-9-7-16(8-10-18)20-14-28-31-15-17(13-27-23(20)31)24(32)29-21-5-1-2-6-22(21)30-11-3-4-19(30)12-26/h1-2,5-10,13-15,19H,3-4,11-12,26H2,(H,29,32)/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 58628658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).