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

C38H53N5O3 — CID 21045828

IUPACN-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4nccc(NCC5CCCO5)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C38H53N5O3/c1-25-19-31-32(38(4,5)16-15-37(31,2)3)21-28(25)20-29-12-13-33(46-29)35(44)41-22-26-8-10-27(11-9-26)23-42-36-39-17-14-34(43-36)40-24-30-7-6-18-45-30/h12-14,17,19,21,26-27,30H,6-11,15-16,18,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)
InChIKeyKHCDCMYZOCCALQ-UHFFFAOYSA-N
MW627.87 g/mol
LogP7.56
Rot. Bonds11

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

N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21045828) has the molecular formula C38H53N5O3 and a molecular weight of 627.87 g/mol. Its IUPAC name is N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21045828
Molecular FormulaC38H53N5O3
Molecular Weight627.87 g/mol
Exact Mass627.41
IUPAC NameN-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4nccc(NCC5CCCO5)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C38H53N5O3/c1-25-19-31-32(38(4,5)16-15-37(31,2)3)21-28(25)20-29-12-13-33(46-29)35(44)41-22-26-8-10-27(11-9-26)23-42-36-39-17-14-34(43-36)40-24-30-7-6-18-45-30/h12-14,17,19,21,26-27,30H,6-11,15-16,18,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)
InChIKeyKHCDCMYZOCCALQ-UHFFFAOYSA-N
XLogP7.56
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.87
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]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-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21045828) is N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4nccc(NCC5CCCO5)n4)CC3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is KHCDCMYZOCCALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N5O3/c1-25-19-31-32(38(4,5)16-15-37(31,2)3)21-28(25)20-29-12-13-33(46-29)35(44)41-22-26-8-10-27(11-9-26)23-42-36-39-17-14-34(43-36)40-24-30-7-6-18-45-30/h12-14,17,19,21,26-27,30H,6-11,15-16,18,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43).
What are the key properties of N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 627.87 g/mol, XLogP of 7.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21045828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).