7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine

C22H18ClF2N5O — CID 11385184

IUPAC7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCCOCc1nc(Nc2ccc(C(F)F)cc2)c2ccc(-c3ncccc3Cl)nc2n1
InChIInChI=1S/C22H18ClF2N5O/c1-2-31-12-18-29-21(27-14-7-5-13(6-8-14)20(24)25)15-9-10-17(28-22(15)30-18)19-16(23)4-3-11-26-19/h3-11,20H,2,12H2,1H3,(H,27,28,29,30)
InChIKeyCLLWPAVZMJOWRZ-UHFFFAOYSA-N
MW441.87 g/mol
LogP5.96
Rot. Bonds7

About 7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine

7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 11385184) has the molecular formula C22H18ClF2N5O and a molecular weight of 441.87 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID11385184
Molecular FormulaC22H18ClF2N5O
Molecular Weight441.87 g/mol
Exact Mass441.12
IUPAC Name7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCCOCc1nc(Nc2ccc(C(F)F)cc2)c2ccc(-c3ncccc3Cl)nc2n1
InChIInChI=1S/C22H18ClF2N5O/c1-2-31-12-18-29-21(27-14-7-5-13(6-8-14)20(24)25)15-9-10-17(28-22(15)30-18)19-16(23)4-3-11-26-19/h3-11,20H,2,12H2,1H3,(H,27,28,29,30)
InChIKeyCLLWPAVZMJOWRZ-UHFFFAOYSA-N
XLogP5.96
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.87
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine (CID 11385184) is 7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine is CCOCc1nc(Nc2ccc(C(F)F)cc2)c2ccc(-c3ncccc3Cl)nc2n1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is CLLWPAVZMJOWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O/c1-2-31-12-18-29-21(27-14-7-5-13(6-8-14)20(24)25)15-9-10-17(28-22(15)30-18)19-16(23)4-3-11-26-19/h3-11,20H,2,12H2,1H3,(H,27,28,29,30).
What are the key properties of 7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine?
7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 441.87 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]-2-(ethoxymethyl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 11385184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).