4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine

C21H23N7 — CID 71529158

IUPAC4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nccc(Nc2cc(C3CCC3)[nH]n2)n1)c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H23N7/c1-13(15-5-6-17-16(11-15)7-9-22-17)24-21-23-10-8-19(26-21)25-20-12-18(27-28-20)14-3-2-4-14/h5-14,22H,2-4H2,1H3,(H3,23,24,25,26,27,28)/t13-/m0/s1
InChIKeyPVZRBQHDDWNKDW-ZDUSSCGKSA-N
MW373.46 g/mol
LogP4.87
Rot. Bonds6

About 4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine

4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 71529158) has the molecular formula C21H23N7 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID71529158
Molecular FormulaC21H23N7
Molecular Weight373.46 g/mol
Exact Mass373.20
IUPAC Name4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nccc(Nc2cc(C3CCC3)[nH]n2)n1)c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H23N7/c1-13(15-5-6-17-16(11-15)7-9-22-17)24-21-23-10-8-19(26-21)25-20-12-18(27-28-20)14-3-2-4-14/h5-14,22H,2-4H2,1H3,(H3,23,24,25,26,27,28)/t13-/m0/s1
InChIKeyPVZRBQHDDWNKDW-ZDUSSCGKSA-N
XLogP4.87
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine (CID 71529158) is 4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine is C[C@H](Nc1nccc(Nc2cc(C3CCC3)[nH]n2)n1)c1ccc2[nH]ccc2c1.
What is the InChIKey of 4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is PVZRBQHDDWNKDW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N7/c1-13(15-5-6-17-16(11-15)7-9-22-17)24-21-23-10-8-19(26-21)25-20-12-18(27-28-20)14-3-2-4-14/h5-14,22H,2-4H2,1H3,(H3,23,24,25,26,27,28)/t13-/m0/s1.
What are the key properties of 4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine?
4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 373.46 g/mol, XLogP of 4.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 71529158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).