N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide

C27H26Cl2N6O3 — CID 146450690

IUPACN-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1cccc(C)c1Nc1cc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
InChIInChI=1S/C27H26Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h6-14H,5H2,1-4H3,(H,30,35)(H,33,36)(H,31,32,34)
InChIKeyIUPVCWCINCFOKH-UHFFFAOYSA-N
MW553.45 g/mol
LogP7.01
Rot. Bonds9

About N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide

N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide (PubChem CID 146450690) has the molecular formula C27H26Cl2N6O3 and a molecular weight of 553.45 g/mol. Its IUPAC name is N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide
PubChem CID146450690
Molecular FormulaC27H26Cl2N6O3
Molecular Weight553.45 g/mol
Exact Mass552.14
IUPAC NameN-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1cccc(C)c1Nc1cc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
InChIInChI=1S/C27H26Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h6-14H,5H2,1-4H3,(H,30,35)(H,33,36)(H,31,32,34)
InChIKeyIUPVCWCINCFOKH-UHFFFAOYSA-N
XLogP7.01
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.45
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide?
The IUPAC name of N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide (CID 146450690) is N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide.
What is the SMILES notation for N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide?
The canonical SMILES for N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide is CCC(=O)Nc1cccc(C)c1Nc1cc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.
What is the InChIKey of N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide?
The InChIKey is IUPVCWCINCFOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h6-14H,5H2,1-4H3,(H,30,35)(H,33,36)(H,31,32,34).
What are the key properties of N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide?
N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide has a molecular weight of 553.45 g/mol, XLogP of 7.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylphenyl]propanamide is sourced from PubChem (CID 146450690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).