(3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol

C16H21BrN6O — CID 146153868

IUPAC(3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCNc1cc(N2C[C@H](O)C[C@@H]2CNc2ncc(Br)cc2C)ncn1
InChIInChI=1S/C16H21BrN6O/c1-10-3-11(17)6-19-16(10)20-7-12-4-13(24)8-23(12)15-5-14(18-2)21-9-22-15/h3,5-6,9,12-13,24H,4,7-8H2,1-2H3,(H,19,20)(H,18,21,22)/t12-,13-/m1/s1
InChIKeyFLQCHCOFDFPLOF-CHWSQXEVSA-N
MW393.29 g/mol
LogP2.04
Rot. Bonds5

About (3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol

(3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 146153868) has the molecular formula C16H21BrN6O and a molecular weight of 393.29 g/mol. Its IUPAC name is (3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID146153868
Molecular FormulaC16H21BrN6O
Molecular Weight393.29 g/mol
Exact Mass392.10
IUPAC Name(3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCNc1cc(N2C[C@H](O)C[C@@H]2CNc2ncc(Br)cc2C)ncn1
InChIInChI=1S/C16H21BrN6O/c1-10-3-11(17)6-19-16(10)20-7-12-4-13(24)8-23(12)15-5-14(18-2)21-9-22-15/h3,5-6,9,12-13,24H,4,7-8H2,1-2H3,(H,19,20)(H,18,21,22)/t12-,13-/m1/s1
InChIKeyFLQCHCOFDFPLOF-CHWSQXEVSA-N
XLogP2.04
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 146112203
4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide
CID 146112201
(3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol
CID 146112603
5-[(dimethylamino)methyl]-1-[6-(propylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 80856273
2-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 79718302
(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol
CID 146112893
(3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 166286004
1-[6-(methylamino)pyrimidin-4-yl]azetidin-3-ol
CID 121206025
6-methyl-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)pyridazin-3-amine
CID 146088252
5-bromo-3-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyridin-2-amine
CID 79718992
5-bromo-N-[(4-ethylmorpholin-2-yl)methyl]-3-methylpyridin-2-amine
CID 115693777
5-[[[6-[(2R,4R)-2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]pyridin-3-ol
CID 146113312

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol (CID 146153868) is (3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol is CNc1cc(N2C[C@H](O)C[C@@H]2CNc2ncc(Br)cc2C)ncn1.
What is the InChIKey of (3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is FLQCHCOFDFPLOF-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H21BrN6O/c1-10-3-11(17)6-19-16(10)20-7-12-4-13(24)8-23(12)15-5-14(18-2)21-9-22-15/h3,5-6,9,12-13,24H,4,7-8H2,1-2H3,(H,19,20)(H,18,21,22)/t12-,13-/m1/s1.
What are the key properties of (3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
(3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 393.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 146153868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).