1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C56H69F3N12O7 — CID 146531024

About 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146531024) has the molecular formula C56H69F3N12O7 and a molecular weight of 1079.24 g/mol. Its IUPAC name is 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146531024
• Molecular Formula: C56H69F3N12O7
• Molecular Weight: 1079.24 g/mol
• Exact Mass: 1078.54
• IUPAC Name: 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3c2CCN(c2cc(OC(F)(F)F)cc(C4CCN(CCOc5nc6c(c(N7CCN(C(O)C=C)CC7)n5)CCN(c5cc(O)cc7ccccc57)C6)C4)c2O)C3)CC1
• InChI: InChI=1S/C56H69F3N12O7/c1-6-49(73)66-18-22-68(23-19-66)52-42-13-16-70(47-29-39(72)28-37-10-8-9-11-41(37)47)34-45(42)60-54(62-52)76-27-26-65-15-12-38(33-65)44-30-40(78-56(57,58)59)31-48(51(44)75)71-17-14-43-46(35-71)61-55(77-36(3)32-64(4)5)63-53(43)69-24-20-67(21-25-69)50(74)7-2/h6-11,28-31,36,38,49,72-73,75H,1-2,12-27,32-35H2,3-5H3/t36-,38?,49?/m1/s1
• InChIKey: IAVXNBDUTACBCI-NQIOXINQSA-N
• XLogP: 5.51
• TPSA: 182.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.24
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146531024) is 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3c2CCN(c2cc(OC(F)(F)F)cc(C4CCN(CCOc5nc6c(c(N7CCN(C(O)C=C)CC7)n5)CCN(c5cc(O)cc7ccccc57)C6)C4)c2O)C3)CC1.

What is the InChIKey of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is IAVXNBDUTACBCI-NQIOXINQSA-N. The full InChI is InChI=1S/C56H69F3N12O7/c1-6-49(73)66-18-22-68(23-19-66)52-42-13-16-70(47-29-39(72)28-37-10-8-9-11-41(37)47)34-45(42)60-54(62-52)76-27-26-65-15-12-38(33-65)44-30-40(78-56(57,58)59)31-48(51(44)75)71-17-14-43-46(35-71)61-55(77-36(3)32-64(4)5)63-53(43)69-24-20-67(21-25-69)50(74)7-2/h6-11,28-31,36,38,49,72-73,75H,1-2,12-27,32-35H2,3-5H3/t36-,38?,49?/m1/s1.

What are the key properties of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1079.24 g/mol, XLogP of 5.51, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-[2-hydroxy-3-[1-[2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]pyrrolidin-3-yl]-5-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146531024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).