2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide

C23H29ClN6O2 — CID 118313606

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide
SMILESO=C(NC1CCNCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C23H29ClN6O2/c24-20-7-14(1-2-15(20)13-31)9-26-21-19(22(32)28-18-3-5-25-6-4-18)10-27-23(29-21)30-11-16-8-17(16)12-30/h1-2,7,10,16-18,25,31H,3-6,8-9,11-13H2,(H,28,32)(H,26,27,29)
InChIKeyILPWGNHXMICWHK-UHFFFAOYSA-N
MW456.98 g/mol
LogP2.17
Rot. Bonds7

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide (PubChem CID 118313606) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide
PubChem CID118313606
Molecular FormulaC23H29ClN6O2
Molecular Weight456.98 g/mol
Exact Mass456.20
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide
SMILESO=C(NC1CCNCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C23H29ClN6O2/c24-20-7-14(1-2-15(20)13-31)9-26-21-19(22(32)28-18-3-5-25-6-4-18)10-27-23(29-21)30-11-16-8-17(16)12-30/h1-2,7,10,16-18,25,31H,3-6,8-9,11-13H2,(H,28,32)(H,26,27,29)
InChIKeyILPWGNHXMICWHK-UHFFFAOYSA-N
XLogP2.17
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide (CID 118313606) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide is O=C(NC1CCNCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide?
The InChIKey is ILPWGNHXMICWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2/c24-20-7-14(1-2-15(20)13-31)9-26-21-19(22(32)28-18-3-5-25-6-4-18)10-27-23(29-21)30-11-16-8-17(16)12-30/h1-2,7,10,16-18,25,31H,3-6,8-9,11-13H2,(H,28,32)(H,26,27,29).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide has a molecular weight of 456.98 g/mol, XLogP of 2.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 118313606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).