N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide

C23H30ClN5O — CID 52949834

IUPACN-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide
SMILESCCC(C(=O)Nc1ccc(N2CCC(NCC3CC3)CC2)c(Cl)c1)c1ncccn1
InChIInChI=1S/C23H30ClN5O/c1-2-19(22-25-10-3-11-26-22)23(30)28-18-6-7-21(20(24)14-18)29-12-8-17(9-13-29)27-15-16-4-5-16/h3,6-7,10-11,14,16-17,19,27H,2,4-5,8-9,12-13,15H2,1H3,(H,28,30)
InChIKeyXOYLQZAIBBYCBZ-UHFFFAOYSA-N
MW427.98 g/mol
LogP4.23
Rot. Bonds8

About N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide

N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide (PubChem CID 52949834) has the molecular formula C23H30ClN5O and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide
PubChem CID52949834
Molecular FormulaC23H30ClN5O
Molecular Weight427.98 g/mol
Exact Mass427.21
IUPAC NameN-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide
SMILESCCC(C(=O)Nc1ccc(N2CCC(NCC3CC3)CC2)c(Cl)c1)c1ncccn1
InChIInChI=1S/C23H30ClN5O/c1-2-19(22-25-10-3-11-26-22)23(30)28-18-6-7-21(20(24)14-18)29-12-8-17(9-13-29)27-15-16-4-5-16/h3,6-7,10-11,14,16-17,19,27H,2,4-5,8-9,12-13,15H2,1H3,(H,28,30)
InChIKeyXOYLQZAIBBYCBZ-UHFFFAOYSA-N
XLogP4.23
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide?
The IUPAC name of N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide (CID 52949834) is N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide.
What is the SMILES notation for N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide?
The canonical SMILES for N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide is CCC(C(=O)Nc1ccc(N2CCC(NCC3CC3)CC2)c(Cl)c1)c1ncccn1.
What is the InChIKey of N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide?
The InChIKey is XOYLQZAIBBYCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O/c1-2-19(22-25-10-3-11-26-22)23(30)28-18-6-7-21(20(24)14-18)29-12-8-17(9-13-29)27-15-16-4-5-16/h3,6-7,10-11,14,16-17,19,27H,2,4-5,8-9,12-13,15H2,1H3,(H,28,30).
What are the key properties of N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide?
N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide has a molecular weight of 427.98 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide is sourced from PubChem (CID 52949834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).