5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine

C22H26ClN7O — CID 155665855

IUPAC5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIInChI=1S/C22H26ClN7O/c1-29-9-11-30(12-10-29)17-5-8-20(24-14-17)27-22-26-15-19(23)21(28-22)25-13-16-3-6-18(31-2)7-4-16/h3-8,14-15H,9-13H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyYUFVQEHKXVADND-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.64
Rot. Bonds7

About 5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine

5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 155665855) has the molecular formula C22H26ClN7O and a molecular weight of 439.95 g/mol. Its IUPAC name is 5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
PubChem CID155665855
Molecular FormulaC22H26ClN7O
Molecular Weight439.95 g/mol
Exact Mass439.19
IUPAC Name5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIInChI=1S/C22H26ClN7O/c1-29-9-11-30(12-10-29)17-5-8-20(24-14-17)27-22-26-15-19(23)21(28-22)25-13-16-3-6-18(31-2)7-4-16/h3-8,14-15H,9-13H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyYUFVQEHKXVADND-UHFFFAOYSA-N
XLogP3.64
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (CID 155665855) is 5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is COc1ccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1.
What is the InChIKey of 5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is YUFVQEHKXVADND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O/c1-29-9-11-30(12-10-29)17-5-8-20(24-14-17)27-22-26-15-19(23)21(28-22)25-13-16-3-6-18(31-2)7-4-16/h3-8,14-15H,9-13H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 439.95 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155665855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).