N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide

C31H34N10O2 — CID 176509779

About N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide

N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide (PubChem CID 176509779) has the molecular formula C31H34N10O2 and a molecular weight of 578.68 g/mol. Its IUPAC name is N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide
• PubChem CID: 176509779
• Molecular Formula: C31H34N10O2
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.29
• IUPAC Name: N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1[C@@H](CC)CN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)nnn6C)c(C)c4)c3n2)C[C@H]1C
• InChI: InChI=1S/C31H34N10O2/c1-6-20-16-41(15-19(4)28(20)36-27(42)7-2)31-32-14-24-29(37-31)30(34-17-33-24)35-21-8-11-26(18(3)12-21)43-22-9-10-25-23(13-22)38-39-40(25)5/h7-14,17,19-20,28H,2,6,15-16H2,1,3-5H3,(H,36,42)(H,33,34,35)/t19-,20+,28+/m1/s1
• InChIKey: DMLIVLITYDNQRK-HNPLUWAHSA-N
• XLogP: 4.70
• TPSA: 135.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide (CID 176509779) is N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide is C=CC(=O)N[C@@H]1[C@@H](CC)CN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)nnn6C)c(C)c4)c3n2)C[C@H]1C.

What is the InChIKey of N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide?

The InChIKey is DMLIVLITYDNQRK-HNPLUWAHSA-N. The full InChI is InChI=1S/C31H34N10O2/c1-6-20-16-41(15-19(4)28(20)36-27(42)7-2)31-32-14-24-29(37-31)30(34-17-33-24)35-21-8-11-26(18(3)12-21)43-22-9-10-25-23(13-22)38-39-40(25)5/h7-14,17,19-20,28H,2,6,15-16H2,1,3-5H3,(H,36,42)(H,33,34,35)/t19-,20+,28+/m1/s1.

What are the key properties of N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide?

N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide has a molecular weight of 578.68 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 176509779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).