(2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C26H27F2N5O3 — CID 46073649

IUPAC(2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOc1ccccc1Oc1nc(N2CCN(C)CC2)nc2c1CN(C(=O)c1c(F)cccc1F)CC2
InChIInChI=1S/C26H27F2N5O3/c1-31-12-14-32(15-13-31)26-29-20-10-11-33(25(34)23-18(27)6-5-7-19(23)28)16-17(20)24(30-26)36-22-9-4-3-8-21(22)35-2/h3-9H,10-16H2,1-2H3
InChIKeyPWZCETNDHVBNEB-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.51
Rot. Bonds5

About (2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

(2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 46073649) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID46073649
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Name(2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOc1ccccc1Oc1nc(N2CCN(C)CC2)nc2c1CN(C(=O)c1c(F)cccc1F)CC2
InChIInChI=1S/C26H27F2N5O3/c1-31-12-14-32(15-13-31)26-29-20-10-11-33(25(34)23-18(27)6-5-7-19(23)28)16-17(20)24(30-26)36-22-9-4-3-8-21(22)35-2/h3-9H,10-16H2,1-2H3
InChIKeyPWZCETNDHVBNEB-UHFFFAOYSA-N
XLogP3.51
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073623
(2,6-difluorophenyl)-[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073806
(2,4-difluorophenyl)-[4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073764
4-(2-methoxyphenoxy)-N-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46073061
4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46073062
1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone
CID 46073650
[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
CID 46073394
[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone
CID 46073538
[4-(2-methoxyphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone
CID 46073619
(3,5-dimethoxyphenyl)-[4-(2-fluorophenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871255
(3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073198
[4-(2-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
CID 42871142

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 46073649) is (2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is COc1ccccc1Oc1nc(N2CCN(C)CC2)nc2c1CN(C(=O)c1c(F)cccc1F)CC2.
What is the InChIKey of (2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is PWZCETNDHVBNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-31-12-14-32(15-13-31)26-29-20-10-11-33(25(34)23-18(27)6-5-7-19(23)28)16-17(20)24(30-26)36-22-9-4-3-8-21(22)35-2/h3-9H,10-16H2,1-2H3.
What are the key properties of (2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 495.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 46073649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).