2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol

C21H27ClFN7O3 — CID 11978342

IUPAC2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol
SMILESCC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc(NC(CO)CO)c2Cl)[nH]n1
InChIInChI=1S/C21H27ClFN7O3/c1-11(2)33-17-8-16(29-30-17)26-20-18(22)19(25-15(9-31)10-32)27-21(28-20)24-12(3)13-4-6-14(23)7-5-13/h4-8,11-12,15,31-32H,9-10H2,1-3H3,(H4,24,25,26,27,28,29,30)/t12-/m0/s1
InChIKeyXFGQQCZWCNSYOC-LBPRGKRZSA-N
MW479.94 g/mol
LogP3.46
Rot. Bonds11

About 2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol

2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol (PubChem CID 11978342) has the molecular formula C21H27ClFN7O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol
PubChem CID11978342
Molecular FormulaC21H27ClFN7O3
Molecular Weight479.94 g/mol
Exact Mass479.18
IUPAC Name2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol
SMILESCC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc(NC(CO)CO)c2Cl)[nH]n1
InChIInChI=1S/C21H27ClFN7O3/c1-11(2)33-17-8-16(29-30-17)26-20-18(22)19(25-15(9-31)10-32)27-21(28-20)24-12(3)13-4-6-14(23)7-5-13/h4-8,11-12,15,31-32H,9-10H2,1-3H3,(H4,24,25,26,27,28,29,30)/t12-/m0/s1
InChIKeyXFGQQCZWCNSYOC-LBPRGKRZSA-N
XLogP3.46
TPSA140.24 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 53.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol with MolForge

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Related Compounds

2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 69150423
N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide
CID 67460428
2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 25174222
N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide
CID 67461688
(2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
CID 68898915
(2R)-3-[[5-chloro-2-[[(1R)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]amino]-6-[(3-propoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol
CID 71529048
3-fluoro-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyridine-2,6-diamine
CID 175767533
N-[1-(4-fluorophenyl)ethyl]-4,6-dimethylpyrimidin-2-amine
CID 60726849
5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine
CID 66624258
2,5-dichloro-4-N-(dimethylsulfamoyl)-4-N-methyl-6-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-4,6-diamine
CID 87079507
5-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 66623875
5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
CID 66624736

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol (CID 11978342) is 2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol is CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc(NC(CO)CO)c2Cl)[nH]n1.
What is the InChIKey of 2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol?
The InChIKey is XFGQQCZWCNSYOC-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H27ClFN7O3/c1-11(2)33-17-8-16(29-30-17)26-20-18(22)19(25-15(9-31)10-32)27-21(28-20)24-12(3)13-4-6-14(23)7-5-13/h4-8,11-12,15,31-32H,9-10H2,1-3H3,(H4,24,25,26,27,28,29,30)/t12-/m0/s1.
What are the key properties of 2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol?
2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol has a molecular weight of 479.94 g/mol, XLogP of 3.46, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol is sourced from PubChem (CID 11978342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).