3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C28H39ClFN7O3 — CID 18445033

IUPAC3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1cc(OC)c(F)c(N2Cc3cnc(NCCCCCN4CCN(C)CC4)nc3N(C3CC3)C2=O)c1Cl
InChIInChI=1S/C28H39ClFN7O3/c1-4-40-21-16-22(39-3)24(30)25(23(21)29)36-18-19-17-32-27(33-26(19)37(28(36)38)20-8-9-20)31-10-6-5-7-11-35-14-12-34(2)13-15-35/h16-17,20H,4-15,18H2,1-3H3,(H,31,32,33)
InChIKeyRLHSKRDBUFZZNP-UHFFFAOYSA-N
MW576.12 g/mol
LogP4.61
Rot. Bonds12

About 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18445033) has the molecular formula C28H39ClFN7O3 and a molecular weight of 576.12 g/mol. Its IUPAC name is 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18445033
Molecular FormulaC28H39ClFN7O3
Molecular Weight576.12 g/mol
Exact Mass575.28
IUPAC Name3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1cc(OC)c(F)c(N2Cc3cnc(NCCCCCN4CCN(C)CC4)nc3N(C3CC3)C2=O)c1Cl
InChIInChI=1S/C28H39ClFN7O3/c1-4-40-21-16-22(39-3)24(30)25(23(21)29)36-18-19-17-32-27(33-26(19)37(28(36)38)20-8-9-20)31-10-6-5-7-11-35-14-12-34(2)13-15-35/h16-17,20H,4-15,18H2,1-3H3,(H,31,32,33)
InChIKeyRLHSKRDBUFZZNP-UHFFFAOYSA-N
XLogP4.61
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.12
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18445033) is 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CCOc1cc(OC)c(F)c(N2Cc3cnc(NCCCCCN4CCN(C)CC4)nc3N(C3CC3)C2=O)c1Cl.
What is the InChIKey of 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is RLHSKRDBUFZZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClFN7O3/c1-4-40-21-16-22(39-3)24(30)25(23(21)29)36-18-19-17-32-27(33-26(19)37(28(36)38)20-8-9-20)31-10-6-5-7-11-35-14-12-34(2)13-15-35/h16-17,20H,4-15,18H2,1-3H3,(H,31,32,33).
What are the key properties of 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 576.12 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18445033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).