4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine

C21H22N6 — CID 159916560

IUPAC4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC2=NCC(C3CC3)=C2)nc(NCc2cccc3[nH]ccc23)n1
InChIInChI=1S/C21H22N6/c1-13-9-20(26-19-10-16(12-23-19)14-5-6-14)27-21(25-13)24-11-15-3-2-4-18-17(15)7-8-22-18/h2-4,7-10,14,22H,5-6,11-12H2,1H3,(H2,23,24,25,26,27)
InChIKeyNXVWNQHRYTZGSY-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.04
Rot. Bonds5

About 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine

4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 159916560) 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-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine
PubChem CID159916560
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC2=NCC(C3CC3)=C2)nc(NCc2cccc3[nH]ccc23)n1
InChIInChI=1S/C21H22N6/c1-13-9-20(26-19-10-16(12-23-19)14-5-6-14)27-21(25-13)24-11-15-3-2-4-18-17(15)7-8-22-18/h2-4,7-10,14,22H,5-6,11-12H2,1H3,(H2,23,24,25,26,27)
InChIKeyNXVWNQHRYTZGSY-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-methyl-2-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 58274479
N-(1H-indol-4-ylmethyl)-4-methylpyrimidin-2-amine
CID 146147973
2-[[4-(1H-indol-4-ylmethylamino)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
CID 126425999
4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine
CID 161353442
N-(1H-indol-4-ylmethyl)-2-methylcyclohexan-1-amine
CID 62999891
2-[(1S)-1-cyclopropylethyl]-N-(1H-indol-4-ylmethyl)pyrazol-3-amine
CID 97305873
6-methyl-2-N-[(2-methylphenyl)methyl]-4-N-phenylpyrimidine-2,4-diamine
CID 112915976
4-[(dimethylamino)methyl]-3-(1H-indol-4-ylmethylamino)benzamide
CID 167902428
4-N-(2,4-dimethylphenyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918341
2-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919733
2-N-cyclohexyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112910525
4-N-[2-(1H-indol-3-yl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine
CID 73254465

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine (CID 159916560) is 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine is Cc1cc(NC2=NCC(C3CC3)=C2)nc(NCc2cccc3[nH]ccc23)n1.
What is the InChIKey of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is NXVWNQHRYTZGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-13-9-20(26-19-10-16(12-23-19)14-5-6-14)27-21(25-13)24-11-15-3-2-4-18-17(15)7-8-22-18/h2-4,7-10,14,22H,5-6,11-12H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine?
4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 358.45 g/mol, XLogP of 4.04, 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-(1H-indol-4-ylmethyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 159916560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).