(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol

C19H20F3N4O3P — CID 167145218

IUPAC(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol
SMILESCP(C)(=O)c1cccc2c(-c3nc(N[C@H]4COC[C@@H]4O)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C19H20F3N4O3P/c1-30(2,28)15-5-3-4-10-11(6-23-17(10)15)16-12(19(20,21)22)7-24-18(26-16)25-13-8-29-9-14(13)27/h3-7,13-14,23,27H,8-9H2,1-2H3,(H,24,25,26)/t13-,14-/m0/s1
InChIKeyIKZWWVPVQQASIQ-KBPBESRZSA-N
MW440.36 g/mol
LogP3.06
Rot. Bonds4

About (3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol

(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol (PubChem CID 167145218) has the molecular formula C19H20F3N4O3P and a molecular weight of 440.36 g/mol. Its IUPAC name is (3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol
PubChem CID167145218
Molecular FormulaC19H20F3N4O3P
Molecular Weight440.36 g/mol
Exact Mass440.12
IUPAC Name(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol
SMILESCP(C)(=O)c1cccc2c(-c3nc(N[C@H]4COC[C@@H]4O)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C19H20F3N4O3P/c1-30(2,28)15-5-3-4-10-11(6-23-17(10)15)16-12(19(20,21)22)7-24-18(26-16)25-13-8-29-9-14(13)27/h3-7,13-14,23,27H,8-9H2,1-2H3,(H,24,25,26)/t13-,14-/m0/s1
InChIKeyIKZWWVPVQQASIQ-KBPBESRZSA-N
XLogP3.06
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
CID 167145555
cis-(1R,2S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
CID 167145476
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 172805674
(7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 170316672
(2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol
CID 167145180
4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 121284499
4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163408917
N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-sulfonamide
CID 162667554
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol
CID 167145484
7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 164544654

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol (CID 167145218) is (3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol is CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4COC[C@@H]4O)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of (3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol?
The InChIKey is IKZWWVPVQQASIQ-KBPBESRZSA-N. The full InChI is InChI=1S/C19H20F3N4O3P/c1-30(2,28)15-5-3-4-10-11(6-23-17(10)15)16-12(19(20,21)22)7-24-18(26-16)25-13-8-29-9-14(13)27/h3-7,13-14,23,27H,8-9H2,1-2H3,(H,24,25,26)/t13-,14-/m0/s1.
What are the key properties of (3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol?
(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol has a molecular weight of 440.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol is sourced from PubChem (CID 167145218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).