4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine

C27H36N8O2 — CID 25147518

IUPAC4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)nc(N4CCN(C)CC4)c3)n2)c1
InChIInChI=1S/C27H36N8O2/c1-20-5-6-22(36-4)19-23(20)33(3)24-7-8-28-27(31-24)29-21-17-25(34-11-9-32(2)10-12-34)30-26(18-21)35-13-15-37-16-14-35/h5-8,17-19H,9-16H2,1-4H3,(H,28,29,30,31)
InChIKeyNJHKSFOWLQVRPO-UHFFFAOYSA-N
MW504.64 g/mol
LogP3.29
Rot. Bonds7

About 4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine

4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 25147518) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine
PubChem CID25147518
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Name4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)nc(N4CCN(C)CC4)c3)n2)c1
InChIInChI=1S/C27H36N8O2/c1-20-5-6-22(36-4)19-23(20)33(3)24-7-8-28-27(31-24)29-21-17-25(34-11-9-32(2)10-12-34)30-26(18-21)35-13-15-37-16-14-35/h5-8,17-19H,9-16H2,1-4H3,(H,28,29,30,31)
InChIKeyNJHKSFOWLQVRPO-UHFFFAOYSA-N
XLogP3.29
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine (CID 25147518) is 4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine is COc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)nc(N4CCN(C)CC4)c3)n2)c1.
What is the InChIKey of 4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is NJHKSFOWLQVRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-20-5-6-22(36-4)19-23(20)33(3)24-7-8-28-27(31-24)29-21-17-25(34-11-9-32(2)10-12-34)30-26(18-21)35-13-15-37-16-14-35/h5-8,17-19H,9-16H2,1-4H3,(H,28,29,30,31).
What are the key properties of 4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine?
4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 504.64 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25147518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).