N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide

C51H70N10O7S — CID 159440037

IUPACN-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)C(C)=O)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)S(C)(=O)=O)c1)CCC(=O)C2
InChIInChI=1S/C26H35N5O3.C25H35N5O4S/c1-3-4-12-34-26-28-24(27)23-14-22(33)10-11-30(25(23)29-26)16-20-6-5-7-21(13-20)17-31(18(2)32)15-19-8-9-19;1-3-4-12-34-25-27-23(26)22-14-21(31)10-11-29(24(22)28-25)15-19-6-5-7-20(13-19)17-30(35(2,32)33)16-18-8-9-18/h5-7,13,19H,3-4,8-12,14-17H2,1-2H3,(H2,27,28,29);5-7,13,18H,3-4,8-12,14-17H2,1-2H3,(H2,26,27,28)
InChIKeyLSAZNSNABLEKGR-UHFFFAOYSA-N
MW967.25 g/mol
LogP6.45
Rot. Bonds21

About N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide

N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide (PubChem CID 159440037) has the molecular formula C51H70N10O7S and a molecular weight of 967.25 g/mol. Its IUPAC name is N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide
PubChem CID159440037
Molecular FormulaC51H70N10O7S
Molecular Weight967.25 g/mol
Exact Mass966.51
IUPAC NameN-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)C(C)=O)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)S(C)(=O)=O)c1)CCC(=O)C2
InChIInChI=1S/C26H35N5O3.C25H35N5O4S/c1-3-4-12-34-26-28-24(27)23-14-22(33)10-11-30(25(23)29-26)16-20-6-5-7-21(13-20)17-31(18(2)32)15-19-8-9-19;1-3-4-12-34-25-27-23(26)22-14-21(31)10-11-29(24(22)28-25)15-19-6-5-7-20(13-19)17-30(35(2,32)33)16-18-8-9-18/h5-7,13,19H,3-4,8-12,14-17H2,1-2H3,(H2,27,28,29);5-7,13,18H,3-4,8-12,14-17H2,1-2H3,(H2,26,27,28)
InChIKeyLSAZNSNABLEKGR-UHFFFAOYSA-N
XLogP6.45
TPSA220.37 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.25
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide?
The IUPAC name of N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide (CID 159440037) is N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide.
What is the SMILES notation for N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide?
The canonical SMILES for N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)C(C)=O)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)S(C)(=O)=O)c1)CCC(=O)C2.
What is the InChIKey of N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide?
The InChIKey is LSAZNSNABLEKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3.C25H35N5O4S/c1-3-4-12-34-26-28-24(27)23-14-22(33)10-11-30(25(23)29-26)16-20-6-5-7-21(13-20)17-31(18(2)32)15-19-8-9-19;1-3-4-12-34-25-27-23(26)22-14-21(31)10-11-29(24(22)28-25)15-19-6-5-7-20(13-19)17-30(35(2,32)33)16-18-8-9-18/h5-7,13,19H,3-4,8-12,14-17H2,1-2H3,(H2,27,28,29);5-7,13,18H,3-4,8-12,14-17H2,1-2H3,(H2,26,27,28).
What are the key properties of N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide?
N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide has a molecular weight of 967.25 g/mol, XLogP of 6.45, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide is sourced from PubChem (CID 159440037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).