7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride

C21H26Cl2N6 — CID 155104186

IUPAC7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride
SMILESCl.Clc1cccc(CNc2cc(N[C@H]3CCCNC3)nc3c(C4CC4)cnn23)c1
InChIInChI=1S/C21H25ClN6.ClH/c22-16-4-1-3-14(9-16)11-24-20-10-19(26-17-5-2-8-23-12-17)27-21-18(15-6-7-15)13-25-28(20)21;/h1,3-4,9-10,13,15,17,23-24H,2,5-8,11-12H2,(H,26,27);1H/t17-;/m0./s1
InChIKeySDZPEMPGOIPVQC-LMOVPXPDSA-N
MW433.39 g/mol
LogP4.46
Rot. Bonds6

About 7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride

7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride (PubChem CID 155104186) has the molecular formula C21H26Cl2N6 and a molecular weight of 433.39 g/mol. Its IUPAC name is 7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride.

Molecular Properties

Compound Name7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride
PubChem CID155104186
Molecular FormulaC21H26Cl2N6
Molecular Weight433.39 g/mol
Exact Mass432.16
IUPAC Name7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride
SMILESCl.Clc1cccc(CNc2cc(N[C@H]3CCCNC3)nc3c(C4CC4)cnn23)c1
InChIInChI=1S/C21H25ClN6.ClH/c22-16-4-1-3-14(9-16)11-24-20-10-19(26-17-5-2-8-23-12-17)27-21-18(15-6-7-15)13-25-28(20)21;/h1,3-4,9-10,13,15,17,23-24H,2,5-8,11-12H2,(H,26,27);1H/t17-;/m0./s1
InChIKeySDZPEMPGOIPVQC-LMOVPXPDSA-N
XLogP4.46
TPSA66.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride?
The IUPAC name of 7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride (CID 155104186) is 7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride.
What is the SMILES notation for 7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride?
The canonical SMILES for 7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride is Cl.Clc1cccc(CNc2cc(N[C@H]3CCCNC3)nc3c(C4CC4)cnn23)c1.
What is the InChIKey of 7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride?
The InChIKey is SDZPEMPGOIPVQC-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H25ClN6.ClH/c22-16-4-1-3-14(9-16)11-24-20-10-19(26-17-5-2-8-23-12-17)27-21-18(15-6-7-15)13-25-28(20)21;/h1,3-4,9-10,13,15,17,23-24H,2,5-8,11-12H2,(H,26,27);1H/t17-;/m0./s1.
What are the key properties of 7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride?
7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride has a molecular weight of 433.39 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride is sourced from PubChem (CID 155104186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).