N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine

C33H43N9O3 — CID 145410093

IUPACN-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine
SMILESCNc1cc(C(C)(C)C)on1.[H]/N=C(\c1ccc(OCCN2CCCCC2)cc1)c1c(N)ncnc1Nc1ccc(NC=O)cc1
InChIInChI=1S/C25H29N7O2.C8H14N2O/c26-23(18-4-10-21(11-5-18)34-15-14-32-12-2-1-3-13-32)22-24(27)28-16-29-25(22)31-20-8-6-19(7-9-20)30-17-33;1-8(2,3)6-5-7(9-4)10-11-6/h4-11,16-17,26H,1-3,12-15H2,(H,30,33)(H3,27,28,29,31);5H,1-4H3,(H,9,10)/b26-23+;
InChIKeyJYDWFFXGHOEUSL-VQSOISJUSA-N
MW613.77 g/mol
LogP5.67
Rot. Bonds11

About N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine

N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine (PubChem CID 145410093) has the molecular formula C33H43N9O3 and a molecular weight of 613.77 g/mol. Its IUPAC name is N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine
PubChem CID145410093
Molecular FormulaC33H43N9O3
Molecular Weight613.77 g/mol
Exact Mass613.35
IUPAC NameN-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine
SMILESCNc1cc(C(C)(C)C)on1.[H]/N=C(\c1ccc(OCCN2CCCCC2)cc1)c1c(N)ncnc1Nc1ccc(NC=O)cc1
InChIInChI=1S/C25H29N7O2.C8H14N2O/c26-23(18-4-10-21(11-5-18)34-15-14-32-12-2-1-3-13-32)22-24(27)28-16-29-25(22)31-20-8-6-19(7-9-20)30-17-33;1-8(2,3)6-5-7(9-4)10-11-6/h4-11,16-17,26H,1-3,12-15H2,(H,30,33)(H3,27,28,29,31);5H,1-4H3,(H,9,10)/b26-23+;
InChIKeyJYDWFFXGHOEUSL-VQSOISJUSA-N
XLogP5.67
TPSA167.31 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.77
LogP ≤ 55.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine?
The IUPAC name of N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine (CID 145410093) is N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine.
What is the SMILES notation for N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine?
The canonical SMILES for N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine is CNc1cc(C(C)(C)C)on1.[H]/N=C(\c1ccc(OCCN2CCCCC2)cc1)c1c(N)ncnc1Nc1ccc(NC=O)cc1.
What is the InChIKey of N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine?
The InChIKey is JYDWFFXGHOEUSL-VQSOISJUSA-N. The full InChI is InChI=1S/C25H29N7O2.C8H14N2O/c26-23(18-4-10-21(11-5-18)34-15-14-32-12-2-1-3-13-32)22-24(27)28-16-29-25(22)31-20-8-6-19(7-9-20)30-17-33;1-8(2,3)6-5-7(9-4)10-11-6/h4-11,16-17,26H,1-3,12-15H2,(H,30,33)(H3,27,28,29,31);5H,1-4H3,(H,9,10)/b26-23+;.
What are the key properties of N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine?
N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine has a molecular weight of 613.77 g/mol, XLogP of 5.67, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-amino-5-[4-(2-piperidin-1-ylethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]formamide;5-tert-butyl-N-methyl-1,2-oxazol-3-amine is sourced from PubChem (CID 145410093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).