2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol

C48H60N12O6 — CID 87389722

About 2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol

2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol (PubChem CID 87389722) has the molecular formula C48H60N12O6 and a molecular weight of 901.09 g/mol. Its IUPAC name is 2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol
• PubChem CID: 87389722
• Molecular Formula: C48H60N12O6
• Molecular Weight: 901.09 g/mol
• Exact Mass: 900.48
• IUPAC Name: 2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol
• SMILES: CCN(CC1CCCO1)c1nc(Nc2ccc(-c3cnco3)cc2)nc2c1CN(CCO)CC2.OCCN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(NC[C@H]3CCCO3)c2C1
• InChI: InChI=1S/C25H32N6O3.C23H28N6O3/c1-2-31(15-20-4-3-13-33-20)24-21-16-30(11-12-32)10-9-22(21)28-25(29-24)27-19-7-5-18(6-8-19)23-14-26-17-34-23;30-10-9-29-8-7-20-19(14-29)22(25-12-18-2-1-11-31-18)28-23(27-20)26-17-5-3-16(4-6-17)21-13-24-15-32-21/h5-8,14,17,20,32H,2-4,9-13,15-16H2,1H3,(H,27,28,29);3-6,13,15,18,30H,1-2,7-12,14H2,(H2,25,26,27,28)/t;18-/m.1/s1
• InChIKey: WSUIMHXQPZSTJC-GRCRRGHYSA-N
• XLogP: 6.05
• TPSA: 208.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.09
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol?

The IUPAC name of 2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol (CID 87389722) is 2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol.

What is the SMILES notation for 2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol?

The canonical SMILES for 2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol is CCN(CC1CCCO1)c1nc(Nc2ccc(-c3cnco3)cc2)nc2c1CN(CCO)CC2.OCCN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(NC[C@H]3CCCO3)c2C1.

What is the InChIKey of 2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol?

The InChIKey is WSUIMHXQPZSTJC-GRCRRGHYSA-N. The full InChI is InChI=1S/C25H32N6O3.C23H28N6O3/c1-2-31(15-20-4-3-13-33-20)24-21-16-30(11-12-32)10-9-22(21)28-25(29-24)27-19-7-5-18(6-8-19)23-14-26-17-34-23;30-10-9-29-8-7-20-19(14-29)22(25-12-18-2-1-11-31-18)28-23(27-20)26-17-5-3-16(4-6-17)21-13-24-15-32-21/h5-8,14,17,20,32H,2-4,9-13,15-16H2,1H3,(H,27,28,29);3-6,13,15,18,30H,1-2,7-12,14H2,(H2,25,26,27,28)/t;18-/m.1/s1.

What are the key properties of 2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol?

2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol has a molecular weight of 901.09 g/mol, XLogP of 6.05, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[ethyl(oxolan-2-ylmethyl)amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol;2-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 87389722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).