(3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol

C17H25F3N4O2 — CID 129340162

IUPAC(3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCC(C)[C@@H]1OCCC[C@@H]1Nc1cc(N2CC[C@](O)(C(F)(F)F)C2)ncn1
InChIInChI=1S/C17H25F3N4O2/c1-11(2)15-12(4-3-7-26-15)23-13-8-14(22-10-21-13)24-6-5-16(25,9-24)17(18,19)20/h8,10-12,15,25H,3-7,9H2,1-2H3,(H,21,22,23)/t12-,15-,16+/m0/s1
InChIKeyPODQKWHSNFONGD-VBNZEHGJSA-N
MW374.41 g/mol
LogP2.60
Rot. Bonds4

About (3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol

(3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 129340162) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is (3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID129340162
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Name(3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCC(C)[C@@H]1OCCC[C@@H]1Nc1cc(N2CC[C@](O)(C(F)(F)F)C2)ncn1
InChIInChI=1S/C17H25F3N4O2/c1-11(2)15-12(4-3-7-26-15)23-13-8-14(22-10-21-13)24-6-5-16(25,9-24)17(18,19)20/h8,10-12,15,25H,3-7,9H2,1-2H3,(H,21,22,23)/t12-,15-,16+/m0/s1
InChIKeyPODQKWHSNFONGD-VBNZEHGJSA-N
XLogP2.60
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-N-(2-propan-2-yloxan-3-yl)pyrimidin-4-amine
CID 128992298
3-[[[6-(Oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 128998857
trans-(1R,3S)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652353
cis-(1S,3S)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652367
cis-(1R,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652380
trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652393
1-[[(6-Pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 119035685
1-[6-[(2-Propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 129000598
1-[6-[(2-Propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
CID 129007944
1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
CID 129334770
1-[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
CID 129334771
1-[6-[[(2R,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
CID 129334772

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol (CID 129340162) is (3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol is CC(C)[C@@H]1OCCC[C@@H]1Nc1cc(N2CC[C@](O)(C(F)(F)F)C2)ncn1.
What is the InChIKey of (3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is PODQKWHSNFONGD-VBNZEHGJSA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-11(2)15-12(4-3-7-26-15)23-13-8-14(22-10-21-13)24-6-5-16(25,9-24)17(18,19)20/h8,10-12,15,25H,3-7,9H2,1-2H3,(H,21,22,23)/t12-,15-,16+/m0/s1.
What are the key properties of (3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
(3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 374.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 129340162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).