N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide

C27H30FN7O2S — CID 130194852

IUPACN-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCN(C(=O)c2cc(N[C@H](C)c3ccc(F)cc3)nc(-c3cnn4ccsc34)n2)CC1
InChIInChI=1S/C27H30FN7O2S/c1-16(2)25(36)31-20-8-10-34(11-9-20)26(37)22-14-23(30-17(3)18-4-6-19(28)7-5-18)33-24(32-22)21-15-29-35-12-13-38-27(21)35/h4-7,12-17,20H,8-11H2,1-3H3,(H,31,36)(H,30,32,33)/t17-/m1/s1
InChIKeyDBVLAKMSULCENL-QGZVFWFLSA-N
MW535.65 g/mol
LogP4.54
Rot. Bonds7

About N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide

N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide (PubChem CID 130194852) has the molecular formula C27H30FN7O2S and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide
PubChem CID130194852
Molecular FormulaC27H30FN7O2S
Molecular Weight535.65 g/mol
Exact Mass535.22
IUPAC NameN-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCN(C(=O)c2cc(N[C@H](C)c3ccc(F)cc3)nc(-c3cnn4ccsc34)n2)CC1
InChIInChI=1S/C27H30FN7O2S/c1-16(2)25(36)31-20-8-10-34(11-9-20)26(37)22-14-23(30-17(3)18-4-6-19(28)7-5-18)33-24(32-22)21-15-29-35-12-13-38-27(21)35/h4-7,12-17,20H,8-11H2,1-3H3,(H,31,36)(H,30,32,33)/t17-/m1/s1
InChIKeyDBVLAKMSULCENL-QGZVFWFLSA-N
XLogP4.54
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide (CID 130194852) is N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide is CC(C)C(=O)NC1CCN(C(=O)c2cc(N[C@H](C)c3ccc(F)cc3)nc(-c3cnn4ccsc34)n2)CC1.
What is the InChIKey of N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide?
The InChIKey is DBVLAKMSULCENL-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30FN7O2S/c1-16(2)25(36)31-20-8-10-34(11-9-20)26(37)22-14-23(30-17(3)18-4-6-19(28)7-5-18)33-24(32-22)21-15-29-35-12-13-38-27(21)35/h4-7,12-17,20H,8-11H2,1-3H3,(H,31,36)(H,30,32,33)/t17-/m1/s1.
What are the key properties of N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide?
N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide has a molecular weight of 535.65 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 130194852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).