4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C18H23F2N7 — CID 118878145

IUPAC4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C[C@H]3CC3(F)F)n2)cn1
InChIInChI=1S/C18H23F2N7/c1-25-9-13(7-22-25)23-17-21-5-4-16(24-17)26-10-14-2-3-15(11-26)27(14)8-12-6-18(12,19)20/h4-5,7,9,12,14-15H,2-3,6,8,10-11H2,1H3,(H,21,23,24)/t12-,14-,15+/m1/s1
InChIKeyBQSFRXRHBCYARB-YUELXQCFSA-N
MW375.43 g/mol
LogP2.26
Rot. Bonds5

About 4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 118878145) has the molecular formula C18H23F2N7 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID118878145
Molecular FormulaC18H23F2N7
Molecular Weight375.43 g/mol
Exact Mass375.20
IUPAC Name4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C[C@H]3CC3(F)F)n2)cn1
InChIInChI=1S/C18H23F2N7/c1-25-9-13(7-22-25)23-17-21-5-4-16(24-17)26-10-14-2-3-15(11-26)27(14)8-12-6-18(12,19)20/h4-5,7,9,12,14-15H,2-3,6,8,10-11H2,1H3,(H,21,23,24)/t12-,14-,15+/m1/s1
InChIKeyBQSFRXRHBCYARB-YUELXQCFSA-N
XLogP2.26
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 118878145) is 4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C[C@H]3CC3(F)F)n2)cn1.
What is the InChIKey of 4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is BQSFRXRHBCYARB-YUELXQCFSA-N. The full InChI is InChI=1S/C18H23F2N7/c1-25-9-13(7-22-25)23-17-21-5-4-16(24-17)26-10-14-2-3-15(11-26)27(14)8-12-6-18(12,19)20/h4-5,7,9,12,14-15H,2-3,6,8,10-11H2,1H3,(H,21,23,24)/t12-,14-,15+/m1/s1.
What are the key properties of 4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 375.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 118878145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).