N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide

C28H29FN10O — CID 154630512

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide
SMILESCc1cc(Nc2nc(N3CCC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)CC3)nc3ccccc23)n[nH]1
InChIInChI=1S/C28H29FN10O/c1-17-13-24(37-36-17)34-26-22-5-3-4-6-23(22)33-28(35-26)38-11-9-19(10-12-38)27(40)32-18(2)20-7-8-25(30-14-20)39-16-21(29)15-31-39/h3-8,13-16,18-19H,9-12H2,1-2H3,(H,32,40)(H2,33,34,35,36,37)/t18-/m0/s1
InChIKeyTUUWVCVMTISONS-SFHVURJKSA-N
MW540.61 g/mol
LogP4.22
Rot. Bonds7

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide (PubChem CID 154630512) has the molecular formula C28H29FN10O and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide
PubChem CID154630512
Molecular FormulaC28H29FN10O
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide
SMILESCc1cc(Nc2nc(N3CCC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)CC3)nc3ccccc23)n[nH]1
InChIInChI=1S/C28H29FN10O/c1-17-13-24(37-36-17)34-26-22-5-3-4-6-23(22)33-28(35-26)38-11-9-19(10-12-38)27(40)32-18(2)20-7-8-25(30-14-20)39-16-21(29)15-31-39/h3-8,13-16,18-19H,9-12H2,1-2H3,(H,32,40)(H2,33,34,35,36,37)/t18-/m0/s1
InChIKeyTUUWVCVMTISONS-SFHVURJKSA-N
XLogP4.22
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide (CID 154630512) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide is Cc1cc(Nc2nc(N3CCC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)CC3)nc3ccccc23)n[nH]1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide?
The InChIKey is TUUWVCVMTISONS-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29FN10O/c1-17-13-24(37-36-17)34-26-22-5-3-4-6-23(22)33-28(35-26)38-11-9-19(10-12-38)27(40)32-18(2)20-7-8-25(30-14-20)39-16-21(29)15-31-39/h3-8,13-16,18-19H,9-12H2,1-2H3,(H,32,40)(H2,33,34,35,36,37)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 154630512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).