N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide

C29H35N11O — CID 71128456

IUPACN-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
SMILESCCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccn(C)n4)nc3)cnn2c(N)c1C1CC1
InChIInChI=1S/C29H35N11O/c1-4-13-39(29(41)27-32-17-33-36-27)20(5-2)9-11-24-25(18-6-7-18)26(30)40-28(35-24)21(16-34-40)19-8-10-22(31-15-19)23-12-14-38(3)37-23/h8,10,12,14-18,20H,4-7,9,11,13,30H2,1-3H3,(H,32,33,36)/t20-/m1/s1
InChIKeyRGDIMOXVZPPFBB-HXUWFJFHSA-N
MW553.68 g/mol
LogP4.03
Rot. Bonds11

About N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide

N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 71128456) has the molecular formula C29H35N11O and a molecular weight of 553.68 g/mol. Its IUPAC name is N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
PubChem CID71128456
Molecular FormulaC29H35N11O
Molecular Weight553.68 g/mol
Exact Mass553.30
IUPAC NameN-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
SMILESCCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccn(C)n4)nc3)cnn2c(N)c1C1CC1
InChIInChI=1S/C29H35N11O/c1-4-13-39(29(41)27-32-17-33-36-27)20(5-2)9-11-24-25(18-6-7-18)26(30)40-28(35-24)21(16-34-40)19-8-10-22(31-15-19)23-12-14-38(3)37-23/h8,10,12,14-18,20H,4-7,9,11,13,30H2,1-3H3,(H,32,33,36)/t20-/m1/s1
InChIKeyRGDIMOXVZPPFBB-HXUWFJFHSA-N
XLogP4.03
TPSA148.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (CID 71128456) is N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide is CCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccn(C)n4)nc3)cnn2c(N)c1C1CC1.
What is the InChIKey of N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is RGDIMOXVZPPFBB-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H35N11O/c1-4-13-39(29(41)27-32-17-33-36-27)20(5-2)9-11-24-25(18-6-7-18)26(30)40-28(35-24)21(16-34-40)19-8-10-22(31-15-19)23-12-14-38(3)37-23/h8,10,12,14-18,20H,4-7,9,11,13,30H2,1-3H3,(H,32,33,36)/t20-/m1/s1.
What are the key properties of N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 553.68 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 71128456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).