N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C38H47N5O3 — CID 10394119

IUPACN-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ccnc(NC[C@H]5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-23-27-9-6-8-26(19-27)22-40-34-13-16-39-36(43-34)42-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m1/s1
InChIKeyOOIJQVADMZQMAU-SSEXGKCCSA-N
MW621.83 g/mol
LogP7.45
Rot. Bonds11

About N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 10394119) has the molecular formula C38H47N5O3 and a molecular weight of 621.83 g/mol. Its IUPAC name is N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID10394119
Molecular FormulaC38H47N5O3
Molecular Weight621.83 g/mol
Exact Mass621.37
IUPAC NameN-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ccnc(NC[C@H]5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-23-27-9-6-8-26(19-27)22-40-34-13-16-39-36(43-34)42-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m1/s1
InChIKeyOOIJQVADMZQMAU-SSEXGKCCSA-N
XLogP7.45
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 10394119) is N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ccnc(NC[C@H]5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is OOIJQVADMZQMAU-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-23-27-9-6-8-26(19-27)22-40-34-13-16-39-36(43-34)42-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m1/s1.
What are the key properties of N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 621.83 g/mol, XLogP of 7.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 10394119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).