N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide

C21H24FN7O2 — CID 129169408

IUPACN-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide
SMILESCCC(=O)Nc1cnc(C(N)/C=C(\NCC2=CCC=CC=C2F)c2ccon2)nc1N
InChIInChI=1S/C21H24FN7O2/c1-2-19(30)27-18-12-26-21(28-20(18)24)15(23)10-17(16-8-9-31-29-16)25-11-13-6-4-3-5-7-14(13)22/h3,5-10,12,15,25H,2,4,11,23H2,1H3,(H,27,30)(H2,24,26,28)/b17-10-
InChIKeyJYYKWHVWRXXEQL-YVLHZVERSA-N
MW425.47 g/mol
LogP2.77
Rot. Bonds8

About N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide

N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide (PubChem CID 129169408) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide.

Molecular Properties

Compound NameN-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide
PubChem CID129169408
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC NameN-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide
SMILESCCC(=O)Nc1cnc(C(N)/C=C(\NCC2=CCC=CC=C2F)c2ccon2)nc1N
InChIInChI=1S/C21H24FN7O2/c1-2-19(30)27-18-12-26-21(28-20(18)24)15(23)10-17(16-8-9-31-29-16)25-11-13-6-4-3-5-7-14(13)22/h3,5-10,12,15,25H,2,4,11,23H2,1H3,(H,27,30)(H2,24,26,28)/b17-10-
InChIKeyJYYKWHVWRXXEQL-YVLHZVERSA-N
XLogP2.77
TPSA144.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide?
The IUPAC name of N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide (CID 129169408) is N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide.
What is the SMILES notation for N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide?
The canonical SMILES for N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide is CCC(=O)Nc1cnc(C(N)/C=C(\NCC2=CCC=CC=C2F)c2ccon2)nc1N.
What is the InChIKey of N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide?
The InChIKey is JYYKWHVWRXXEQL-YVLHZVERSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-2-19(30)27-18-12-26-21(28-20(18)24)15(23)10-17(16-8-9-31-29-16)25-11-13-6-4-3-5-7-14(13)22/h3,5-10,12,15,25H,2,4,11,23H2,1H3,(H,27,30)(H2,24,26,28)/b17-10-.
What are the key properties of N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide?
N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide has a molecular weight of 425.47 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[(Z)-1-amino-3-[(7-fluorocyclohepta-1,4,6-trien-1-yl)methylamino]-3-(1,2-oxazol-3-yl)prop-2-enyl]pyrimidin-5-yl]propanamide is sourced from PubChem (CID 129169408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).