[(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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

C25H27N9O — CID 71135029

IUPAC[(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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
SMILESCC1=CN(C(=O)c2ncn[nH]2)[C@@H](CCc2nc3c(-c4ccc(C)nc4)cnn3c(N)c2C2CC2)C1
InChIInChI=1S/C25H27N9O/c1-14-9-18(33(12-14)25(35)23-28-13-29-32-23)7-8-20-21(16-5-6-16)22(26)34-24(31-20)19(11-30-34)17-4-3-15(2)27-10-17/h3-4,10-13,16,18H,5-9,26H2,1-2H3,(H,28,29,32)/t18-/m0/s1
InChIKeyTXNSQOPCIAVJGJ-SFHVURJKSA-N
MW469.55 g/mol
LogP3.43
Rot. Bonds6

About [(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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

[(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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 71135029) has the molecular formula C25H27N9O and a molecular weight of 469.55 g/mol. Its IUPAC name is [(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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[(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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 CID71135029
Molecular FormulaC25H27N9O
Molecular Weight469.55 g/mol
Exact Mass469.23
IUPAC Name[(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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
SMILESCC1=CN(C(=O)c2ncn[nH]2)[C@@H](CCc2nc3c(-c4ccc(C)nc4)cnn3c(N)c2C2CC2)C1
InChIInChI=1S/C25H27N9O/c1-14-9-18(33(12-14)25(35)23-28-13-29-32-23)7-8-20-21(16-5-6-16)22(26)34-24(31-20)19(11-30-34)17-4-3-15(2)27-10-17/h3-4,10-13,16,18H,5-9,26H2,1-2H3,(H,28,29,32)/t18-/m0/s1
InChIKeyTXNSQOPCIAVJGJ-SFHVURJKSA-N
XLogP3.43
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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 [(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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 71135029) is [(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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 [(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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 [(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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 CC1=CN(C(=O)c2ncn[nH]2)[C@@H](CCc2nc3c(-c4ccc(C)nc4)cnn3c(N)c2C2CC2)C1.
What is the InChIKey of [(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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 TXNSQOPCIAVJGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N9O/c1-14-9-18(33(12-14)25(35)23-28-13-29-32-23)7-8-20-21(16-5-6-16)22(26)34-24(31-20)19(11-30-34)17-4-3-15(2)27-10-17/h3-4,10-13,16,18H,5-9,26H2,1-2H3,(H,28,29,32)/t18-/m0/s1.
What are the key properties of [(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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?
[(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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 469.55 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-[7-amino-6-cyclopropyl-3-(6-methyl-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 71135029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).