3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide

C26H31ClN6O2 — CID 69324515

IUPAC3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1cc(Nc2nccc(NCc3cccc(Cl)c3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C26H31ClN6O2/c1-18(2)32(3)25(34)20-14-22(16-23(15-20)33-9-11-35-12-10-33)30-26-28-8-7-24(31-26)29-17-19-5-4-6-21(27)13-19/h4-8,13-16,18H,9-12,17H2,1-3H3,(H2,28,29,30,31)
InChIKeyPWAADZKSSIUATR-UHFFFAOYSA-N
MW495.03 g/mol
LogP4.80
Rot. Bonds8

About 3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide

3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide (PubChem CID 69324515) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide
PubChem CID69324515
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC Name3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1cc(Nc2nccc(NCc3cccc(Cl)c3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C26H31ClN6O2/c1-18(2)32(3)25(34)20-14-22(16-23(15-20)33-9-11-35-12-10-33)30-26-28-8-7-24(31-26)29-17-19-5-4-6-21(27)13-19/h4-8,13-16,18H,9-12,17H2,1-3H3,(H2,28,29,30,31)
InChIKeyPWAADZKSSIUATR-UHFFFAOYSA-N
XLogP4.80
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide (CID 69324515) is 3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1cc(Nc2nccc(NCc3cccc(Cl)c3)n2)cc(N2CCOCC2)c1.
What is the InChIKey of 3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide?
The InChIKey is PWAADZKSSIUATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-18(2)32(3)25(34)20-14-22(16-23(15-20)33-9-11-35-12-10-33)30-26-28-8-7-24(31-26)29-17-19-5-4-6-21(27)13-19/h4-8,13-16,18H,9-12,17H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide?
3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide has a molecular weight of 495.03 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide is sourced from PubChem (CID 69324515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).