6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine

C45H67N11O4 — CID 146669538

IUPAC6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCCCCCC3CCN(CCCOc4cc5nc(N6CCCC6)nc(N[C@H]6CCNC6)c5cc4OC)CC3)nc(N[C@H]3CCNC3)c2cc1OC
InChIInChI=1S/C45H67N11O4/c1-57-38-25-34-36(27-40(38)59-3)51-44(53-42(34)49-32-12-17-46-29-32)48-16-7-5-4-6-11-31-14-22-55(23-15-31)19-10-24-60-41-28-37-35(26-39(41)58-2)43(50-33-13-18-47-30-33)54-45(52-37)56-20-8-9-21-56/h25-28,31-33,46-47H,4-24,29-30H2,1-3H3,(H,50,52,54)(H2,48,49,51,53)/t32-,33-/m0/s1
InChIKeyBZGICONWHHHRTH-LQJZCPKCSA-N
MW826.10 g/mol
LogP6.29
Rot. Bonds21

About 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine

6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine (PubChem CID 146669538) has the molecular formula C45H67N11O4 and a molecular weight of 826.10 g/mol. Its IUPAC name is 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine
PubChem CID146669538
Molecular FormulaC45H67N11O4
Molecular Weight826.10 g/mol
Exact Mass825.54
IUPAC Name6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCCCCCC3CCN(CCCOc4cc5nc(N6CCCC6)nc(N[C@H]6CCNC6)c5cc4OC)CC3)nc(N[C@H]3CCNC3)c2cc1OC
InChIInChI=1S/C45H67N11O4/c1-57-38-25-34-36(27-40(38)59-3)51-44(53-42(34)49-32-12-17-46-29-32)48-16-7-5-4-6-11-31-14-22-55(23-15-31)19-10-24-60-41-28-37-35(26-39(41)58-2)43(50-33-13-18-47-30-33)54-45(52-37)56-20-8-9-21-56/h25-28,31-33,46-47H,4-24,29-30H2,1-3H3,(H,50,52,54)(H2,48,49,51,53)/t32-,33-/m0/s1
InChIKeyBZGICONWHHHRTH-LQJZCPKCSA-N
XLogP6.29
TPSA155.11 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.10
LogP ≤ 56.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine?
The IUPAC name of 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine (CID 146669538) is 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine?
The canonical SMILES for 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine is COc1cc2nc(NCCCCCCC3CCN(CCCOc4cc5nc(N6CCCC6)nc(N[C@H]6CCNC6)c5cc4OC)CC3)nc(N[C@H]3CCNC3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine?
The InChIKey is BZGICONWHHHRTH-LQJZCPKCSA-N. The full InChI is InChI=1S/C45H67N11O4/c1-57-38-25-34-36(27-40(38)59-3)51-44(53-42(34)49-32-12-17-46-29-32)48-16-7-5-4-6-11-31-14-22-55(23-15-31)19-10-24-60-41-28-37-35(26-39(41)58-2)43(50-33-13-18-47-30-33)54-45(52-37)56-20-8-9-21-56/h25-28,31-33,46-47H,4-24,29-30H2,1-3H3,(H,50,52,54)(H2,48,49,51,53)/t32-,33-/m0/s1.
What are the key properties of 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine?
6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine has a molecular weight of 826.10 g/mol, XLogP of 6.29, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-2-pyrrolidin-1-yl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-pyrrolidin-3-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 146669538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).