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

C47H71N11O4 — CID 146669686

IUPAC6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCCCCCC3CCN(CCCOc4cc5nc(N6CCCC6)nc(N[C@H]6CCCNC6)c5cc4OC)CC3)nc(N[C@H]3CCCNC3)c2cc1OC
InChIInChI=1S/C47H71N11O4/c1-59-40-27-36-38(29-42(40)61-3)53-46(55-44(36)51-34-14-10-18-48-31-34)50-20-7-5-4-6-13-33-16-24-57(25-17-33)21-12-26-62-43-30-39-37(28-41(43)60-2)45(52-35-15-11-19-49-32-35)56-47(54-39)58-22-8-9-23-58/h27-30,33-35,48-49H,4-26,31-32H2,1-3H3,(H,52,54,56)(H2,50,51,53,55)/t34-,35-/m0/s1
InChIKeyYFKGCDHWLQTMSI-PXLJZGITSA-N
MW854.16 g/mol
LogP7.07
Rot. Bonds21

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

6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine (PubChem CID 146669686) has the molecular formula C47H71N11O4 and a molecular weight of 854.16 g/mol. Its IUPAC name is 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine
PubChem CID146669686
Molecular FormulaC47H71N11O4
Molecular Weight854.16 g/mol
Exact Mass853.57
IUPAC Name6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCCCCCC3CCN(CCCOc4cc5nc(N6CCCC6)nc(N[C@H]6CCCNC6)c5cc4OC)CC3)nc(N[C@H]3CCCNC3)c2cc1OC
InChIInChI=1S/C47H71N11O4/c1-59-40-27-36-38(29-42(40)61-3)53-46(55-44(36)51-34-14-10-18-48-31-34)50-20-7-5-4-6-13-33-16-24-57(25-17-33)21-12-26-62-43-30-39-37(28-41(43)60-2)45(52-35-15-11-19-49-32-35)56-47(54-39)58-22-8-9-23-58/h27-30,33-35,48-49H,4-26,31-32H2,1-3H3,(H,52,54,56)(H2,50,51,53,55)/t34-,35-/m0/s1
InChIKeyYFKGCDHWLQTMSI-PXLJZGITSA-N
XLogP7.07
TPSA155.11 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.16
LogP ≤ 57.07
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-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine with MolForge

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Related Compounds

N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 53315872
6-methoxy-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 53315861
N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163809675
4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
CID 163772375
6-methoxy-2-morpholin-4-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 72714452
N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-4-amine
CID 53315882
4-N-[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-N-hexyl-6,7-dimethoxyquinazoline-2,4-diamine
CID 163403995
6-methoxy-2-morpholin-2-yl-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 175431027
2-(4-benzyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 53315859
N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 165146367
N-hydroxy-7-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-(piperidin-4-ylamino)quinazolin-7-yl]oxyheptanamide
CID 145433704
6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile
CID 177378118

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine?
The IUPAC name of 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine (CID 146669686) is 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine?
The canonical SMILES for 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine is COc1cc2nc(NCCCCCCC3CCN(CCCOc4cc5nc(N6CCCC6)nc(N[C@H]6CCCNC6)c5cc4OC)CC3)nc(N[C@H]3CCCNC3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine?
The InChIKey is YFKGCDHWLQTMSI-PXLJZGITSA-N. The full InChI is InChI=1S/C47H71N11O4/c1-59-40-27-36-38(29-42(40)61-3)53-46(55-44(36)51-34-14-10-18-48-31-34)50-20-7-5-4-6-13-33-16-24-57(25-17-33)21-12-26-62-43-30-39-37(28-41(43)60-2)45(52-35-15-11-19-49-32-35)56-47(54-39)58-22-8-9-23-58/h27-30,33-35,48-49H,4-26,31-32H2,1-3H3,(H,52,54,56)(H2,50,51,53,55)/t34-,35-/m0/s1.
What are the key properties of 6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine?
6,7-dimethoxy-2-N-[6-[1-[3-[6-methoxy-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine has a molecular weight of 854.16 g/mol, XLogP of 7.07, 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-4-[[(3S)-piperidin-3-yl]amino]-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]piperidin-4-yl]hexyl]-4-N-[(3S)-piperidin-3-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 146669686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).