(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol

C17H22F3N7O — CID 146112893

IUPAC(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol
SMILESCc1nc(NC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H22F3N7O/c1-10-24-13(17(18,19)20)5-14(25-10)21-7-11-4-12(28)8-27(11)16-6-15(26(2)3)22-9-23-16/h5-6,9,11-12,28H,4,7-8H2,1-3H3,(H,21,24,25)/t11-,12-/m1/s1
InChIKeyKQZQOPDVTLMXCW-VXGBXAGGSA-N
MW397.41 g/mol
LogP1.71
Rot. Bonds5

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

(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol (PubChem CID 146112893) has the molecular formula C17H22F3N7O and a molecular weight of 397.41 g/mol. Its IUPAC name is (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol
PubChem CID146112893
Molecular FormulaC17H22F3N7O
Molecular Weight397.41 g/mol
Exact Mass397.18
IUPAC Name(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol
SMILESCc1nc(NC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H22F3N7O/c1-10-24-13(17(18,19)20)5-14(25-10)21-7-11-4-12(28)8-27(11)16-6-15(26(2)3)22-9-23-16/h5-6,9,11-12,28H,4,7-8H2,1-3H3,(H,21,24,25)/t11-,12-/m1/s1
InChIKeyKQZQOPDVTLMXCW-VXGBXAGGSA-N
XLogP1.71
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-3-methylbenzenesulfonamide
CID 146112671
(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[(1-ethylimidazo[4,5-c]pyridin-4-yl)amino]methyl]pyrrolidin-3-ol
CID 167883421
N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-2-methylpyridine-4-carboxamide
CID 146113624
N-(cyclopropylmethyl)-2-methyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 171993956
N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 146113645
(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[(2-pyridin-2-ylpyrazol-3-yl)methylamino]methyl]pyrrolidin-3-ol
CID 154797256
(3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 166286004
(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol
CID 166285882
(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol
CID 146153814
(3R,5R)-5-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 146153868
5-[(dimethylamino)methyl]-1-[6-(propylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 80856273
N-[[(2R,4R)-1-[6-[ethyl(methyl)amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-3-(1-methylimidazol-2-yl)propanamide
CID 146113650

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol (CID 146112893) is (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol is Cc1nc(NC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc(C(F)(F)F)n1.
What is the InChIKey of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol?
The InChIKey is KQZQOPDVTLMXCW-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H22F3N7O/c1-10-24-13(17(18,19)20)5-14(25-10)21-7-11-4-12(28)8-27(11)16-6-15(26(2)3)22-9-23-16/h5-6,9,11-12,28H,4,7-8H2,1-3H3,(H,21,24,25)/t11-,12-/m1/s1.
What are the key properties of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol?
(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol has a molecular weight of 397.41 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 146112893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).