3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide

C27H27N5O4 — CID 146702371

IUPAC3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2nc3c(c(OC(C)C)n2)C(c2ccc4nc(C)oc4c2)=CC3)c(OC)c1
InChIInChI=1S/C27H27N5O4/c1-14(2)35-26-24-18(16-6-9-20-23(12-16)36-15(3)29-20)8-11-21(24)31-27(32-26)30-19-10-7-17(25(33)28-4)13-22(19)34-5/h6-10,12-14H,11H2,1-5H3,(H,28,33)(H,30,31,32)
InChIKeyQWERFUBVVAKBRP-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.81
Rot. Bonds7

About 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide

3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide (PubChem CID 146702371) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide
PubChem CID146702371
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2nc3c(c(OC(C)C)n2)C(c2ccc4nc(C)oc4c2)=CC3)c(OC)c1
InChIInChI=1S/C27H27N5O4/c1-14(2)35-26-24-18(16-6-9-20-23(12-16)36-15(3)29-20)8-11-21(24)31-27(32-26)30-19-10-7-17(25(33)28-4)13-22(19)34-5/h6-10,12-14H,11H2,1-5H3,(H,28,33)(H,30,31,32)
InChIKeyQWERFUBVVAKBRP-UHFFFAOYSA-N
XLogP4.81
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide (CID 146702371) is 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2nc3c(c(OC(C)C)n2)C(c2ccc4nc(C)oc4c2)=CC3)c(OC)c1.
What is the InChIKey of 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is QWERFUBVVAKBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-14(2)35-26-24-18(16-6-9-20-23(12-16)36-15(3)29-20)8-11-21(24)31-27(32-26)30-19-10-7-17(25(33)28-4)13-22(19)34-5/h6-10,12-14H,11H2,1-5H3,(H,28,33)(H,30,31,32).
What are the key properties of 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 485.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 146702371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).