4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine

C21H22N6 — CID 161353442

IUPAC4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@@H](Nc1nccc(NC2=NCC(C3CC3)=C2)n1)c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H22N6/c1-13(15-4-5-18-16(10-15)6-8-22-18)25-21-23-9-7-19(27-21)26-20-11-17(12-24-20)14-2-3-14/h4-11,13-14,22H,2-3,12H2,1H3,(H2,23,24,25,26,27)/t13-/m1/s1
InChIKeyVOFMXWZARNWHTO-CYBMUJFWSA-N
MW358.45 g/mol
LogP4.29
Rot. Bonds5

About 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine

4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 161353442) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID161353442
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@@H](Nc1nccc(NC2=NCC(C3CC3)=C2)n1)c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H22N6/c1-13(15-4-5-18-16(10-15)6-8-22-18)25-21-23-9-7-19(27-21)26-20-11-17(12-24-20)14-2-3-14/h4-11,13-14,22H,2-3,12H2,1H3,(H2,23,24,25,26,27)/t13-/m1/s1
InChIKeyVOFMXWZARNWHTO-CYBMUJFWSA-N
XLogP4.29
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine (CID 161353442) is 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine is C[C@@H](Nc1nccc(NC2=NCC(C3CC3)=C2)n1)c1ccc2[nH]ccc2c1.
What is the InChIKey of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is VOFMXWZARNWHTO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22N6/c1-13(15-4-5-18-16(10-15)6-8-22-18)25-21-23-9-7-19(27-21)26-20-11-17(12-24-20)14-2-3-14/h4-11,13-14,22H,2-3,12H2,1H3,(H2,23,24,25,26,27)/t13-/m1/s1.
What are the key properties of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine?
4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 358.45 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 161353442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).