2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C21H27N9O — CID 154827138

IUPAC2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC(C)C)c3c(ccn3-c3cnn(C4CCOCC4)c3)n2)n[nH]1
InChIInChI=1S/C21H27N9O/c1-13(2)23-20-19-17(24-21(26-20)25-18-10-14(3)27-28-18)4-7-29(19)16-11-22-30(12-16)15-5-8-31-9-6-15/h4,7,10-13,15H,5-6,8-9H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyNVWBUWDHFGATKI-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.56
Rot. Bonds6

About 2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine

2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 154827138) has the molecular formula C21H27N9O and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID154827138
Molecular FormulaC21H27N9O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC(C)C)c3c(ccn3-c3cnn(C4CCOCC4)c3)n2)n[nH]1
InChIInChI=1S/C21H27N9O/c1-13(2)23-20-19-17(24-21(26-20)25-18-10-14(3)27-28-18)4-7-29(19)16-11-22-30(12-16)15-5-8-31-9-6-15/h4,7,10-13,15H,5-6,8-9H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyNVWBUWDHFGATKI-UHFFFAOYSA-N
XLogP3.56
TPSA110.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 154827138) is 2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC(C)C)c3c(ccn3-c3cnn(C4CCOCC4)c3)n2)n[nH]1.
What is the InChIKey of 2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is NVWBUWDHFGATKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O/c1-13(2)23-20-19-17(24-21(26-20)25-18-10-14(3)27-28-18)4-7-29(19)16-11-22-30(12-16)15-5-8-31-9-6-15/h4,7,10-13,15H,5-6,8-9H2,1-3H3,(H3,23,24,25,26,27,28).
What are the key properties of 2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 421.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-methyl-1H-pyrazol-3-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154827138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).