4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine

C21H22N6O — CID 10172595

IUPAC4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2cccc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)n1
InChIInChI=1S/C21H22N6O/c22-15(10-14-12-25-19-7-2-1-6-18(14)19)13-28-17-5-3-4-16(11-17)26-20-8-9-24-21(23)27-20/h1-9,11-12,15,25H,10,13,22H2,(H3,23,24,26,27)/t15-/m0/s1
InChIKeyUQLOGVGQALMKEQ-HNNXBMFYSA-N
MW374.45 g/mol
LogP3.23
Rot. Bonds7

About 4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine

4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 10172595) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine
PubChem CID10172595
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2cccc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)n1
InChIInChI=1S/C21H22N6O/c22-15(10-14-12-25-19-7-2-1-6-18(14)19)13-28-17-5-3-4-16(11-17)26-20-8-9-24-21(23)27-20/h1-9,11-12,15,25H,10,13,22H2,(H3,23,24,26,27)/t15-/m0/s1
InChIKeyUQLOGVGQALMKEQ-HNNXBMFYSA-N
XLogP3.23
TPSA114.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

(2R)-1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine
CID 10194205
(2S)-1-(1H-indol-3-yl)-3-(6-pyridin-4-ylquinolin-3-yl)oxypropan-2-amine
CID 10150682
(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-pyridin-2-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
CID 10287078
(2S)-1-[[5-(2H-benzotriazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
CID 20744785
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine
CID 23647587
4-[5-[2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]benzoic acid
CID 22607536
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 23647541
5-[5-[2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2,3-dihydroisoindol-1-one
CID 22607306
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
CID 10172943
2-N-(3-fluorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896748
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methoxyphenyl)propanamide
CID 22691562
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1H-indole-2,3-dione
CID 23647542

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine (CID 10172595) is 4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine is Nc1nccc(Nc2cccc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)n1.
What is the InChIKey of 4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine?
The InChIKey is UQLOGVGQALMKEQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N6O/c22-15(10-14-12-25-19-7-2-1-6-18(14)19)13-28-17-5-3-4-16(11-17)26-20-8-9-24-21(23)27-20/h1-9,11-12,15,25H,10,13,22H2,(H3,23,24,26,27)/t15-/m0/s1.
What are the key properties of 4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine?
4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 374.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10172595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).