5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine

C26H33N5O — CID 155425811

IUPAC5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine
SMILESCC(C)n1cc(-c2cc(-c3ccc(C4CCOCC4)c([C@@H]4CCCN4)c3)cnc2N)cn1
InChIInChI=1S/C26H33N5O/c1-17(2)31-16-21(15-30-31)23-13-20(14-29-26(23)27)19-5-6-22(18-7-10-32-11-8-18)24(12-19)25-4-3-9-28-25/h5-6,12-18,25,28H,3-4,7-11H2,1-2H3,(H2,27,29)/t25-/m0/s1
InChIKeyBPBSZSXCXVPOLC-VWLOTQADSA-N
MW431.58 g/mol
LogP5.09
Rot. Bonds5

About 5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine

5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 155425811) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID155425811
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine
SMILESCC(C)n1cc(-c2cc(-c3ccc(C4CCOCC4)c([C@@H]4CCCN4)c3)cnc2N)cn1
InChIInChI=1S/C26H33N5O/c1-17(2)31-16-21(15-30-31)23-13-20(14-29-26(23)27)19-5-6-22(18-7-10-32-11-8-18)24(12-19)25-4-3-9-28-25/h5-6,12-18,25,28H,3-4,7-11H2,1-2H3,(H2,27,29)/t25-/m0/s1
InChIKeyBPBSZSXCXVPOLC-VWLOTQADSA-N
XLogP5.09
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine (CID 155425811) is 5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine is CC(C)n1cc(-c2cc(-c3ccc(C4CCOCC4)c([C@@H]4CCCN4)c3)cnc2N)cn1.
What is the InChIKey of 5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is BPBSZSXCXVPOLC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H33N5O/c1-17(2)31-16-21(15-30-31)23-13-20(14-29-26(23)27)19-5-6-22(18-7-10-32-11-8-18)24(12-19)25-4-3-9-28-25/h5-6,12-18,25,28H,3-4,7-11H2,1-2H3,(H2,27,29)/t25-/m0/s1.
What are the key properties of 5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine?
5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 431.58 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 155425811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).