[2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C29H29N9O2 — CID 71128461

IUPAC[2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOCc1c(CCC2CC(C)=CN2C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H29N9O2/c1-18-12-21(37(15-18)29(39)27-32-17-33-36-27)9-11-25-23(16-40-2)26(30)38-28(35-25)22(14-34-38)20-8-10-24(31-13-20)19-6-4-3-5-7-19/h3-8,10,13-15,17,21H,9,11-12,16,30H2,1-2H3,(H,32,33,36)
InChIKeyONLYDCZPGUDEEX-UHFFFAOYSA-N
MW535.61 g/mol
LogP4.06
Rot. Bonds8

About [2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 71128461) has the molecular formula C29H29N9O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is [2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID71128461
Molecular FormulaC29H29N9O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Name[2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOCc1c(CCC2CC(C)=CN2C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H29N9O2/c1-18-12-21(37(15-18)29(39)27-32-17-33-36-27)9-11-25-23(16-40-2)26(30)38-28(35-25)22(14-34-38)20-8-10-24(31-13-20)19-6-4-3-5-7-19/h3-8,10,13-15,17,21H,9,11-12,16,30H2,1-2H3,(H,32,33,36)
InChIKeyONLYDCZPGUDEEX-UHFFFAOYSA-N
XLogP4.06
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 71128461) is [2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is COCc1c(CCC2CC(C)=CN2C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of [2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is ONLYDCZPGUDEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O2/c1-18-12-21(37(15-18)29(39)27-32-17-33-36-27)9-11-25-23(16-40-2)26(30)38-28(35-25)22(14-34-38)20-8-10-24(31-13-20)19-6-4-3-5-7-19/h3-8,10,13-15,17,21H,9,11-12,16,30H2,1-2H3,(H,32,33,36).
What are the key properties of [2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 535.61 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[7-amino-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 71128461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).