N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide

C54H62N14O6 — CID 138648854

IUPACN-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
SMILESCC(C)OC1CC(CNC(=O)c2cc(OC[C@H]3CCCN3c3ncnc4c3ncn4CC(C)OCCCNC(=O)c3cc(OC[C@H]4CCCN4c4ncnc5nc[nH]c45)c4ccccc4n3)c3ccccc3n2)C1
InChIInChI=1S/C54H62N14O6/c1-33(2)74-38-21-35(22-38)25-56-54(70)44-24-46(40-14-5-7-16-42(40)65-44)73-28-37-12-9-19-68(37)52-48-50(60-31-62-52)66(32-63-48)26-34(3)71-20-10-17-55-53(69)43-23-45(39-13-4-6-15-41(39)64-43)72-27-36-11-8-18-67(36)51-47-49(58-29-57-47)59-30-61-51/h4-7,13-16,23-24,29-38H,8-12,17-22,25-28H2,1-3H3,(H,55,69)(H,56,70)(H,57,58,59,61)/t34?,35?,36-,37-,38?/m1/s1
InChIKeyMMYNNBMPOAYLNR-KENFVOAZSA-N
MW1003.18 g/mol
LogP6.84
Rot. Bonds21

About N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide

N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide (PubChem CID 138648854) has the molecular formula C54H62N14O6 and a molecular weight of 1003.18 g/mol. Its IUPAC name is N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
PubChem CID138648854
Molecular FormulaC54H62N14O6
Molecular Weight1003.18 g/mol
Exact Mass1002.50
IUPAC NameN-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
SMILESCC(C)OC1CC(CNC(=O)c2cc(OC[C@H]3CCCN3c3ncnc4c3ncn4CC(C)OCCCNC(=O)c3cc(OC[C@H]4CCCN4c4ncnc5nc[nH]c45)c4ccccc4n3)c3ccccc3n2)C1
InChIInChI=1S/C54H62N14O6/c1-33(2)74-38-21-35(22-38)25-56-54(70)44-24-46(40-14-5-7-16-42(40)65-44)73-28-37-12-9-19-68(37)52-48-50(60-31-62-52)66(32-63-48)26-34(3)71-20-10-17-55-53(69)43-23-45(39-13-4-6-15-41(39)64-43)72-27-36-11-8-18-67(36)51-47-49(58-29-57-47)59-30-61-51/h4-7,13-16,23-24,29-38H,8-12,17-22,25-28H2,1-3H3,(H,55,69)(H,56,70)(H,57,58,59,61)/t34?,35?,36-,37-,38?/m1/s1
InChIKeyMMYNNBMPOAYLNR-KENFVOAZSA-N
XLogP6.84
TPSA225.44 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.18
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The IUPAC name of N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide (CID 138648854) is N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide.
What is the SMILES notation for N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The canonical SMILES for N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide is CC(C)OC1CC(CNC(=O)c2cc(OC[C@H]3CCCN3c3ncnc4c3ncn4CC(C)OCCCNC(=O)c3cc(OC[C@H]4CCCN4c4ncnc5nc[nH]c45)c4ccccc4n3)c3ccccc3n2)C1.
What is the InChIKey of N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The InChIKey is MMYNNBMPOAYLNR-KENFVOAZSA-N. The full InChI is InChI=1S/C54H62N14O6/c1-33(2)74-38-21-35(22-38)25-56-54(70)44-24-46(40-14-5-7-16-42(40)65-44)73-28-37-12-9-19-68(37)52-48-50(60-31-62-52)66(32-63-48)26-34(3)71-20-10-17-55-53(69)43-23-45(39-13-4-6-15-41(39)64-43)72-27-36-11-8-18-67(36)51-47-49(58-29-57-47)59-30-61-51/h4-7,13-16,23-24,29-38H,8-12,17-22,25-28H2,1-3H3,(H,55,69)(H,56,70)(H,57,58,59,61)/t34?,35?,36-,37-,38?/m1/s1.
What are the key properties of N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide has a molecular weight of 1003.18 g/mol, XLogP of 6.84, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[6-[(2R)-2-[[2-[(3-propan-2-yloxycyclobutyl)methylcarbamoyl]quinolin-4-yl]oxymethyl]pyrrolidin-1-yl]purin-9-yl]propan-2-yloxy]propyl]-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide is sourced from PubChem (CID 138648854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).