3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione

C28H32N8O3 — CID 59239603

IUPAC3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione
SMILESCCNC1C(=O)C(=O)C1Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1
InChIInChI=1S/C28H32N8O3/c1-3-29-22-23(25(38)24(22)37)32-19-7-5-18(6-8-19)26-33-21-15-35(28-30-10-4-11-31-28)12-9-20(21)27(34-26)36-13-14-39-16-17(36)2/h4-8,10-11,17,22-23,29,32H,3,9,12-16H2,1-2H3/t17-,22?,23?/m0/s1
InChIKeyKOQGBBTWURHVPF-YTZBPGPESA-N
MW528.62 g/mol
LogP1.63
Rot. Bonds7

About 3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione

3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione (PubChem CID 59239603) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is 3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione.

Molecular Properties

Compound Name3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione
PubChem CID59239603
Molecular FormulaC28H32N8O3
Molecular Weight528.62 g/mol
Exact Mass528.26
IUPAC Name3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione
SMILESCCNC1C(=O)C(=O)C1Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1
InChIInChI=1S/C28H32N8O3/c1-3-29-22-23(25(38)24(22)37)32-19-7-5-18(6-8-19)26-33-21-15-35(28-30-10-4-11-31-28)12-9-20(21)27(34-26)36-13-14-39-16-17(36)2/h4-8,10-11,17,22-23,29,32H,3,9,12-16H2,1-2H3/t17-,22?,23?/m0/s1
InChIKeyKOQGBBTWURHVPF-YTZBPGPESA-N
XLogP1.63
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione?
The IUPAC name of 3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione (CID 59239603) is 3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione.
What is the SMILES notation for 3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione?
The canonical SMILES for 3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione is CCNC1C(=O)C(=O)C1Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1.
What is the InChIKey of 3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione?
The InChIKey is KOQGBBTWURHVPF-YTZBPGPESA-N. The full InChI is InChI=1S/C28H32N8O3/c1-3-29-22-23(25(38)24(22)37)32-19-7-5-18(6-8-19)26-33-21-15-35(28-30-10-4-11-31-28)12-9-20(21)27(34-26)36-13-14-39-16-17(36)2/h4-8,10-11,17,22-23,29,32H,3,9,12-16H2,1-2H3/t17-,22?,23?/m0/s1.
What are the key properties of 3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione?
3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione has a molecular weight of 528.62 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-4-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]cyclobutane-1,2-dione is sourced from PubChem (CID 59239603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).