N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide

C24H26FN7O2S — CID 59420723

IUPACN-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)c(F)c3)n2)n[nH]1
InChIInChI=1S/C24H26FN7O2S/c1-13-8-20(31-30-13)27-19-10-21(32-11-24(34,12-32)15-4-5-15)29-23(28-19)35-16-6-7-18(17(25)9-16)26-22(33)14-2-3-14/h6-10,14-15,34H,2-5,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31)
InChIKeyNCIPIDRXFZMWLV-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.85
Rot. Bonds8

About N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide

N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide (PubChem CID 59420723) has the molecular formula C24H26FN7O2S and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide
PubChem CID59420723
Molecular FormulaC24H26FN7O2S
Molecular Weight495.58 g/mol
Exact Mass495.19
IUPAC NameN-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)c(F)c3)n2)n[nH]1
InChIInChI=1S/C24H26FN7O2S/c1-13-8-20(31-30-13)27-19-10-21(32-11-24(34,12-32)15-4-5-15)29-23(28-19)35-16-6-7-18(17(25)9-16)26-22(33)14-2-3-14/h6-10,14-15,34H,2-5,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31)
InChIKeyNCIPIDRXFZMWLV-UHFFFAOYSA-N
XLogP3.85
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Tozasertib
CID 5494449
N-(4-(4-(4-cyclopropylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 10412796
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10003961
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-morpholinopyrimidin-2-ylthio)phenyl)propionamide
CID 10094732
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-(piperidin-1-yl)pyrimidin-2-ylthio)phenyl)propionamide
CID 10252549
N-(4-(4-(azetidin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 16719269
N-(4-(4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 20604194
N-(4-(4-tert-butyl-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 23545854
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 68098969
N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 68099015
2-(4-(2-(4-(Cyclopropanecarboxamido)phenylthio)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-4-yl)piperazin-1-yl)acetic acid
CID 42640796
N-(4-(4-cyclopropyl-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 45269587

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide (CID 59420723) is N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide is Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)c(F)c3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide?
The InChIKey is NCIPIDRXFZMWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2S/c1-13-8-20(31-30-13)27-19-10-21(32-11-24(34,12-32)15-4-5-15)29-23(28-19)35-16-6-7-18(17(25)9-16)26-22(33)14-2-3-14/h6-10,14-15,34H,2-5,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31).
What are the key properties of N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide?
N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide has a molecular weight of 495.58 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide is sourced from PubChem (CID 59420723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).