1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

C28H32ClN5O — CID 73296430

IUPAC1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCN1CCC(c2ccc(Nc3ncc(Cl)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cc2)CC1
InChIInChI=1S/C28H32ClN5O/c1-34-16-12-20(13-17-34)19-6-9-22(10-7-19)32-27-31-18-24(29)25(33-27)11-8-21-4-2-3-5-23(21)28(14-15-28)26(30)35/h2-7,9-10,18,20H,8,11-17H2,1H3,(H2,30,35)(H,31,32,33)
InChIKeyVDXARSHJPFZWJT-UHFFFAOYSA-N
MW490.05 g/mol
LogP4.98
Rot. Bonds8

About 1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 73296430) has the molecular formula C28H32ClN5O and a molecular weight of 490.05 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID73296430
Molecular FormulaC28H32ClN5O
Molecular Weight490.05 g/mol
Exact Mass489.23
IUPAC Name1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCN1CCC(c2ccc(Nc3ncc(Cl)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cc2)CC1
InChIInChI=1S/C28H32ClN5O/c1-34-16-12-20(13-17-34)19-6-9-22(10-7-19)32-27-31-18-24(29)25(33-27)11-8-21-4-2-3-5-23(21)28(14-15-28)26(30)35/h2-7,9-10,18,20H,8,11-17H2,1H3,(H2,30,35)(H,31,32,33)
InChIKeyVDXARSHJPFZWJT-UHFFFAOYSA-N
XLogP4.98
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.05
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 73296430) is 1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is CN1CCC(c2ccc(Nc3ncc(Cl)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cc2)CC1.
What is the InChIKey of 1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is VDXARSHJPFZWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O/c1-34-16-12-20(13-17-34)19-6-9-22(10-7-19)32-27-31-18-24(29)25(33-27)11-8-21-4-2-3-5-23(21)28(14-15-28)26(30)35/h2-7,9-10,18,20H,8,11-17H2,1H3,(H2,30,35)(H,31,32,33).
What are the key properties of 1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 490.05 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 73296430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).