3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide

C23H24ClFN6O — CID 163196382

IUPAC3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1
InChIInChI=1S/C23H24ClFN6O/c24-20-14-28-23(31-21(20)27-12-15-4-1-6-17(25)10-15)30-18-7-2-5-16(11-18)22(32)29-19-8-3-9-26-13-19/h1-2,4-7,10-11,14,19,26H,3,8-9,12-13H2,(H,29,32)(H2,27,28,30,31)/t19-/m1/s1
InChIKeyDUAIEVYTIKHMGW-LJQANCHMSA-N
MW454.94 g/mol
LogP4.11
Rot. Bonds7

About 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide

3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 163196382) has the molecular formula C23H24ClFN6O and a molecular weight of 454.94 g/mol. Its IUPAC name is 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID163196382
Molecular FormulaC23H24ClFN6O
Molecular Weight454.94 g/mol
Exact Mass454.17
IUPAC Name3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1
InChIInChI=1S/C23H24ClFN6O/c24-20-14-28-23(31-21(20)27-12-15-4-1-6-17(25)10-15)30-18-7-2-5-16(11-18)22(32)29-19-8-3-9-26-13-19/h1-2,4-7,10-11,14,19,26H,3,8-9,12-13H2,(H,29,32)(H2,27,28,30,31)/t19-/m1/s1
InChIKeyDUAIEVYTIKHMGW-LJQANCHMSA-N
XLogP4.11
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide (CID 163196382) is 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide is O=C(N[C@@H]1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1.
What is the InChIKey of 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is DUAIEVYTIKHMGW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24ClFN6O/c24-20-14-28-23(31-21(20)27-12-15-4-1-6-17(25)10-15)30-18-7-2-5-16(11-18)22(32)29-19-8-3-9-26-13-19/h1-2,4-7,10-11,14,19,26H,3,8-9,12-13H2,(H,29,32)(H2,27,28,30,31)/t19-/m1/s1.
What are the key properties of 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide?
3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 454.94 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 163196382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).