1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine

C29H29ClF2N6 — CID 167698767

IUPAC1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(Cc3nccc(Cc4ccnc(-c5cc(Cl)c(F)cc5F)n4)n3)cc2)CC1
InChIInChI=1S/C29H29ClF2N6/c1-37(2)22-9-13-38(14-10-22)23-5-3-19(4-6-23)15-28-33-11-7-20(35-28)16-21-8-12-34-29(36-21)24-17-25(30)27(32)18-26(24)31/h3-8,11-12,17-18,22H,9-10,13-16H2,1-2H3
InChIKeyYBEFBPYCPNHHEF-UHFFFAOYSA-N
MW535.04 g/mol
LogP5.58
Rot. Bonds7

About 1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine

1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 167698767) has the molecular formula C29H29ClF2N6 and a molecular weight of 535.04 g/mol. Its IUPAC name is 1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine
PubChem CID167698767
Molecular FormulaC29H29ClF2N6
Molecular Weight535.04 g/mol
Exact Mass534.21
IUPAC Name1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(Cc3nccc(Cc4ccnc(-c5cc(Cl)c(F)cc5F)n4)n3)cc2)CC1
InChIInChI=1S/C29H29ClF2N6/c1-37(2)22-9-13-38(14-10-22)23-5-3-19(4-6-23)15-28-33-11-7-20(35-28)16-21-8-12-34-29(36-21)24-17-25(30)27(32)18-26(24)31/h3-8,11-12,17-18,22H,9-10,13-16H2,1-2H3
InChIKeyYBEFBPYCPNHHEF-UHFFFAOYSA-N
XLogP5.58
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine (CID 167698767) is 1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine is CN(C)C1CCN(c2ccc(Cc3nccc(Cc4ccnc(-c5cc(Cl)c(F)cc5F)n4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is YBEFBPYCPNHHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N6/c1-37(2)22-9-13-38(14-10-22)23-5-3-19(4-6-23)15-28-33-11-7-20(35-28)16-21-8-12-34-29(36-21)24-17-25(30)27(32)18-26(24)31/h3-8,11-12,17-18,22H,9-10,13-16H2,1-2H3.
What are the key properties of 1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine?
1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 535.04 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 167698767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).