[3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H33N7O3 — CID 90001028

IUPAC[3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1
InChIInChI=1S/C25H33N7O3/c1-25(2,35-5)16-28-22-21-18(8-9-26-22)15-27-24(30-21)29-19-7-6-17(14-20(19)34-4)23(33)32-12-10-31(3)11-13-32/h6-9,14-15H,10-13,16H2,1-5H3,(H,26,28)(H,27,29,30)
InChIKeyDYHJTYSOEYALHE-UHFFFAOYSA-N
MW479.59 g/mol
LogP3.00
Rot. Bonds8

About [3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 90001028) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is [3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID90001028
Molecular FormulaC25H33N7O3
Molecular Weight479.59 g/mol
Exact Mass479.26
IUPAC Name[3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1
InChIInChI=1S/C25H33N7O3/c1-25(2,35-5)16-28-22-21-18(8-9-26-22)15-27-24(30-21)29-19-7-6-17(14-20(19)34-4)23(33)32-12-10-31(3)11-13-32/h6-9,14-15H,10-13,16H2,1-5H3,(H,26,28)(H,27,29,30)
InChIKeyDYHJTYSOEYALHE-UHFFFAOYSA-N
XLogP3.00
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 90001028) is [3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is COc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1.
What is the InChIKey of [3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DYHJTYSOEYALHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-25(2,35-5)16-28-22-21-18(8-9-26-22)15-27-24(30-21)29-19-7-6-17(14-20(19)34-4)23(33)32-12-10-31(3)11-13-32/h6-9,14-15H,10-13,16H2,1-5H3,(H,26,28)(H,27,29,30).
What are the key properties of [3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 479.59 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 90001028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).