[(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone

C21H25F2N7O2 — CID 129167931

IUPAC[(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone
SMILESN[C@H](CO)c1ccc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC3(F)F)n2)cn1
InChIInChI=1S/C21H25F2N7O2/c22-21(23)7-15(21)19(32)30-13-2-3-14(30)10-29(9-13)18-5-6-25-20(28-18)27-12-1-4-17(26-8-12)16(24)11-31/h1,4-6,8,13-16,31H,2-3,7,9-11,24H2,(H,25,27,28)/t13-,14+,15?,16-/m1/s1
InChIKeyVJZSRAYDBKYBJC-VFSICIBPSA-N
MW445.47 g/mol
LogP1.44
Rot. Bonds6

About [(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone

[(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone (PubChem CID 129167931) has the molecular formula C21H25F2N7O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is [(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone
PubChem CID129167931
Molecular FormulaC21H25F2N7O2
Molecular Weight445.47 g/mol
Exact Mass445.20
IUPAC Name[(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone
SMILESN[C@H](CO)c1ccc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC3(F)F)n2)cn1
InChIInChI=1S/C21H25F2N7O2/c22-21(23)7-15(21)19(32)30-13-2-3-14(30)10-29(9-13)18-5-6-25-20(28-18)27-12-1-4-17(26-8-12)16(24)11-31/h1,4-6,8,13-16,31H,2-3,7,9-11,24H2,(H,25,27,28)/t13-,14+,15?,16-/m1/s1
InChIKeyVJZSRAYDBKYBJC-VFSICIBPSA-N
XLogP1.44
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone?
The IUPAC name of [(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone (CID 129167931) is [(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone.
What is the SMILES notation for [(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone?
The canonical SMILES for [(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone is N[C@H](CO)c1ccc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC3(F)F)n2)cn1.
What is the InChIKey of [(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone?
The InChIKey is VJZSRAYDBKYBJC-VFSICIBPSA-N. The full InChI is InChI=1S/C21H25F2N7O2/c22-21(23)7-15(21)19(32)30-13-2-3-14(30)10-29(9-13)18-5-6-25-20(28-18)27-12-1-4-17(26-8-12)16(24)11-31/h1,4-6,8,13-16,31H,2-3,7,9-11,24H2,(H,25,27,28)/t13-,14+,15?,16-/m1/s1.
What are the key properties of [(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone?
[(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone has a molecular weight of 445.47 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone is sourced from PubChem (CID 129167931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).