trans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine

C16H22FN5 — CID 171409695

IUPACtrans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
SMILESN[C@H]1CC[C@H](Nc2cc([C@H](F)C3CCC3)nc3ccnn23)C1
InChIInChI=1S/C16H22FN5/c17-16(10-2-1-3-10)13-9-15(20-12-5-4-11(18)8-12)22-14(21-13)6-7-19-22/h6-7,9-12,16,20H,1-5,8,18H2/t11-,12-,16+/m0/s1
InChIKeyVYNHLDOOJDAYEV-MQIPJXDCSA-N
MW303.38 g/mol
LogP2.83
Rot. Bonds4

About trans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine

trans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine (PubChem CID 171409695) has the molecular formula C16H22FN5 and a molecular weight of 303.38 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
PubChem CID171409695
Molecular FormulaC16H22FN5
Molecular Weight303.38 g/mol
Exact Mass303.19
IUPAC Nametrans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
SMILESN[C@H]1CC[C@H](Nc2cc([C@H](F)C3CCC3)nc3ccnn23)C1
InChIInChI=1S/C16H22FN5/c17-16(10-2-1-3-10)13-9-15(20-12-5-4-11(18)8-12)22-14(21-13)6-7-19-22/h6-7,9-12,16,20H,1-5,8,18H2/t11-,12-,16+/m0/s1
InChIKeyVYNHLDOOJDAYEV-MQIPJXDCSA-N
XLogP2.83
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine (CID 171409695) is trans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine is N[C@H]1CC[C@H](Nc2cc([C@H](F)C3CCC3)nc3ccnn23)C1.
What is the InChIKey of trans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The InChIKey is VYNHLDOOJDAYEV-MQIPJXDCSA-N. The full InChI is InChI=1S/C16H22FN5/c17-16(10-2-1-3-10)13-9-15(20-12-5-4-11(18)8-12)22-14(21-13)6-7-19-22/h6-7,9-12,16,20H,1-5,8,18H2/t11-,12-,16+/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine has a molecular weight of 303.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-[5-[(R)-cyclobutyl(fluoro)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 171409695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).