(3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine

C50H48N12O3 — CID 159729067

IUPAC(3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccnc(N4CCCC4)c3)cc2)cc(-c2ccccc2)n1.Nc1nc(Nc2ccc(Oc3ccnc(N4CC[C@@H](O)C4)c3)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C25H24N6O2.C25H24N6O/c26-25-29-22(17-4-2-1-3-5-17)15-23(30-25)28-18-6-8-20(9-7-18)33-21-10-12-27-24(14-21)31-13-11-19(32)16-31;26-25-29-22(18-6-2-1-3-7-18)17-23(30-25)28-19-8-10-20(11-9-19)32-21-12-13-27-24(16-21)31-14-4-5-15-31/h1-10,12,14-15,19,32H,11,13,16H2,(H3,26,28,29,30);1-3,6-13,16-17H,4-5,14-15H2,(H3,26,28,29,30)/t19-;/m1./s1
InChIKeyNAZUZZNIQKUTFG-FSRHSHDFSA-N
MW865.02 g/mol
LogP9.48
Rot. Bonds12

About (3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine

(3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 159729067) has the molecular formula C50H48N12O3 and a molecular weight of 865.02 g/mol. Its IUPAC name is (3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name(3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine
PubChem CID159729067
Molecular FormulaC50H48N12O3
Molecular Weight865.02 g/mol
Exact Mass864.40
IUPAC Name(3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccnc(N4CCCC4)c3)cc2)cc(-c2ccccc2)n1.Nc1nc(Nc2ccc(Oc3ccnc(N4CC[C@@H](O)C4)c3)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C25H24N6O2.C25H24N6O/c26-25-29-22(17-4-2-1-3-5-17)15-23(30-25)28-18-6-8-20(9-7-18)33-21-10-12-27-24(14-21)31-13-11-19(32)16-31;26-25-29-22(18-6-2-1-3-7-18)17-23(30-25)28-19-8-10-20(11-9-19)32-21-12-13-27-24(16-21)31-14-4-5-15-31/h1-10,12,14-15,19,32H,11,13,16H2,(H3,26,28,29,30);1-3,6-13,16-17H,4-5,14-15H2,(H3,26,28,29,30)/t19-;/m1./s1
InChIKeyNAZUZZNIQKUTFG-FSRHSHDFSA-N
XLogP9.48
TPSA198.61 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.02
LogP ≤ 59.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 70905547
4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine
CID 89360712
6-(6-amino-3-pyridinyl)-4-N-[4-[(2-amino-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine
CID 58237417
N-(4-methoxyphenyl)-6-phenyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112934626
(3R)-1-(4-amino-2-pyridinyl)pyrrolidin-3-ol
CID 94895351
2-methyl-6-(3-methylpiperidin-1-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 112876602
2-N-cyclopropyl-6-phenyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112933212
4-(2-amino-6-anilinopyrimidin-4-yl)-N-cyclopropylbenzamide
CID 117079194
1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidin-3-ol
CID 46831505
(3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 122456358
(3R)-1-(2-phenylquinolin-4-yl)pyrrolidin-3-ol
CID 22965973
4-[3-[[2-amino-6-(4-ethylphenyl)pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxamide;molecular nitrogen
CID 162177517

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of (3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine (CID 159729067) is (3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for (3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for (3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Oc3ccnc(N4CCCC4)c3)cc2)cc(-c2ccccc2)n1.Nc1nc(Nc2ccc(Oc3ccnc(N4CC[C@@H](O)C4)c3)cc2)cc(-c2ccccc2)n1.
What is the InChIKey of (3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine?
The InChIKey is NAZUZZNIQKUTFG-FSRHSHDFSA-N. The full InChI is InChI=1S/C25H24N6O2.C25H24N6O/c26-25-29-22(17-4-2-1-3-5-17)15-23(30-25)28-18-6-8-20(9-7-18)33-21-10-12-27-24(14-21)31-13-11-19(32)16-31;26-25-29-22(18-6-2-1-3-7-18)17-23(30-25)28-19-8-10-20(11-9-19)32-21-12-13-27-24(16-21)31-14-4-5-15-31/h1-10,12,14-15,19,32H,11,13,16H2,(H3,26,28,29,30);1-3,6-13,16-17H,4-5,14-15H2,(H3,26,28,29,30)/t19-;/m1./s1.
What are the key properties of (3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine?
(3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 865.02 g/mol, XLogP of 9.48, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159729067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).