2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one

C22H28FN5O3 — CID 178027705

IUPAC2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCCC1CN(C)C(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc2N1C
InChIInChI=1S/C22H28FN5O3/c1-4-14-11-27(2)21(30)15-6-5-13(9-18(15)28(14)3)20-16(23)10-24-22(26-20)25-17-7-8-31-12-19(17)29/h5-6,9-10,14,17,19,29H,4,7-8,11-12H2,1-3H3,(H,24,25,26)/t14?,17-,19-/m1/s1
InChIKeyDFQYEACWAJYLEI-POWSATBFSA-N
MW429.50 g/mol
LogP2.14
Rot. Bonds4

About 2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one

2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 178027705) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one
PubChem CID178027705
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCCC1CN(C)C(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc2N1C
InChIInChI=1S/C22H28FN5O3/c1-4-14-11-27(2)21(30)15-6-5-13(9-18(15)28(14)3)20-16(23)10-24-22(26-20)25-17-7-8-31-12-19(17)29/h5-6,9-10,14,17,19,29H,4,7-8,11-12H2,1-3H3,(H,24,25,26)/t14?,17-,19-/m1/s1
InChIKeyDFQYEACWAJYLEI-POWSATBFSA-N
XLogP2.14
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one with MolForge

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Related Compounds

3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 178027687
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one
CID 175956215
3-bromo-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 175956217
3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one
CID 175956233
3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 175956247
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-2-(morpholin-4-ylmethyl)-1-propan-2-ylquinolin-4-one
CID 175956224
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methoxy-2-methyl-1-propan-2-ylquinolin-4-one
CID 177132744
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-N,N-dimethyl-4-oxo-1-propan-2-ylquinoline-2-carboxamide
CID 176732869
2-[(4,4-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 176548699
2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132671
2-[[(3S,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132824
5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one
CID 177132898

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one (CID 178027705) is 2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one is CCC1CN(C)C(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc2N1C.
What is the InChIKey of 2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is DFQYEACWAJYLEI-POWSATBFSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-4-14-11-27(2)21(30)15-6-5-13(9-18(15)28(14)3)20-16(23)10-24-22(26-20)25-17-7-8-31-12-19(17)29/h5-6,9-10,14,17,19,29H,4,7-8,11-12H2,1-3H3,(H,24,25,26)/t14?,17-,19-/m1/s1.
What are the key properties of 2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one?
2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 429.50 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 178027705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).