2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol

C20H23FN6O2 — CID 67454133

IUPAC2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol
SMILESNc1ccc(NC(CO)(CO)c2ccc(F)cc2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H23FN6O2/c21-14-5-3-13(4-6-14)20(10-28,11-29)25-17-8-7-15(22)19(23-17)24-18-9-16(26-27-18)12-1-2-12/h3-9,12,28-29H,1-2,10-11,22H2,(H3,23,24,25,26,27)
InChIKeyQFQFZIQDNVDNJN-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.44
Rot. Bonds8

About 2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol

2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol (PubChem CID 67454133) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol
PubChem CID67454133
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol
SMILESNc1ccc(NC(CO)(CO)c2ccc(F)cc2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H23FN6O2/c21-14-5-3-13(4-6-14)20(10-28,11-29)25-17-8-7-15(22)19(23-17)24-18-9-16(26-27-18)12-1-2-12/h3-9,12,28-29H,1-2,10-11,22H2,(H3,23,24,25,26,27)
InChIKeyQFQFZIQDNVDNJN-UHFFFAOYSA-N
XLogP2.44
TPSA132.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 52.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol?
The IUPAC name of 2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol (CID 67454133) is 2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol.
What is the SMILES notation for 2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol?
The canonical SMILES for 2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol is Nc1ccc(NC(CO)(CO)c2ccc(F)cc2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol?
The InChIKey is QFQFZIQDNVDNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c21-14-5-3-13(4-6-14)20(10-28,11-29)25-17-8-7-15(22)19(23-17)24-18-9-16(26-27-18)12-1-2-12/h3-9,12,28-29H,1-2,10-11,22H2,(H3,23,24,25,26,27).
What are the key properties of 2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol?
2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol has a molecular weight of 398.44 g/mol, XLogP of 2.44, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)propane-1,3-diol is sourced from PubChem (CID 67454133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).