5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine

C23H28ClN7 — CID 155665824

IUPAC5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIInChI=1S/C23H28ClN7/c1-16(2)17-5-4-6-18(13-17)27-22-20(24)15-26-23(29-22)28-21-8-7-19(14-25-21)31-11-9-30(3)10-12-31/h4-8,13-16H,9-12H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyBZWJJBNGNGVBMX-UHFFFAOYSA-N
MW437.98 g/mol
LogP4.89
Rot. Bonds6

About 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 155665824) has the molecular formula C23H28ClN7 and a molecular weight of 437.98 g/mol. Its IUPAC name is 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine
PubChem CID155665824
Molecular FormulaC23H28ClN7
Molecular Weight437.98 g/mol
Exact Mass437.21
IUPAC Name5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIInChI=1S/C23H28ClN7/c1-16(2)17-5-4-6-18(13-17)27-22-20(24)15-26-23(29-22)28-21-8-7-19(14-25-21)31-11-9-30(3)10-12-31/h4-8,13-16H,9-12H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyBZWJJBNGNGVBMX-UHFFFAOYSA-N
XLogP4.89
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine (CID 155665824) is 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine is CC(C)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1.
What is the InChIKey of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is BZWJJBNGNGVBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7/c1-16(2)17-5-4-6-18(13-17)27-22-20(24)15-26-23(29-22)28-21-8-7-19(14-25-21)31-11-9-30(3)10-12-31/h4-8,13-16H,9-12H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 437.98 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155665824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).