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

C24H30ClN7 — CID 155665831

IUPAC4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(C(C)(C)C)cc4)n3)nc2)CC1
InChIInChI=1S/C24H30ClN7/c1-24(2,3)17-5-7-18(8-6-17)28-22-20(25)16-27-23(30-22)29-21-10-9-19(15-26-21)32-13-11-31(4)12-14-32/h5-10,15-16H,11-14H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyZWZDGQSAMQVAHB-UHFFFAOYSA-N
MW452.01 g/mol
LogP5.06
Rot. Bonds5

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

4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 155665831) has the molecular formula C24H30ClN7 and a molecular weight of 452.01 g/mol. Its IUPAC name is 4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
PubChem CID155665831
Molecular FormulaC24H30ClN7
Molecular Weight452.01 g/mol
Exact Mass451.23
IUPAC Name4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(C(C)(C)C)cc4)n3)nc2)CC1
InChIInChI=1S/C24H30ClN7/c1-24(2,3)17-5-7-18(8-6-17)28-22-20(25)16-27-23(30-22)29-21-10-9-19(15-26-21)32-13-11-31(4)12-14-32/h5-10,15-16H,11-14H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyZWZDGQSAMQVAHB-UHFFFAOYSA-N
XLogP5.06
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.01
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (CID 155665831) is 4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(C(C)(C)C)cc4)n3)nc2)CC1.
What is the InChIKey of 4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is ZWZDGQSAMQVAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7/c1-24(2,3)17-5-7-18(8-6-17)28-22-20(25)16-27-23(30-22)29-21-10-9-19(15-26-21)32-13-11-31(4)12-14-32/h5-10,15-16H,11-14H2,1-4H3,(H2,26,27,28,29,30).
What are the key properties of 4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 452.01 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155665831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).