7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine

C20H32FN5O — CID 139960202

IUPAC7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCCOC[C@@H](N)[C@@H]1CCN(c2c(F)cc3c(c2C)N(C2CC2)CN(N)C3)C1
InChIInChI=1S/C20H32FN5O/c1-3-27-11-18(22)14-6-7-24(9-14)20-13(2)19-15(8-17(20)21)10-25(23)12-26(19)16-4-5-16/h8,14,16,18H,3-7,9-12,22-23H2,1-2H3/t14-,18-/m1/s1
InChIKeyYKJIYPIDNWLAOG-RDTXWAMCSA-N
MW377.51 g/mol
LogP1.94
Rot. Bonds6

About 7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine

7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine (PubChem CID 139960202) has the molecular formula C20H32FN5O and a molecular weight of 377.51 g/mol. Its IUPAC name is 7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine.

Molecular Properties

Compound Name7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
PubChem CID139960202
Molecular FormulaC20H32FN5O
Molecular Weight377.51 g/mol
Exact Mass377.26
IUPAC Name7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCCOC[C@@H](N)[C@@H]1CCN(c2c(F)cc3c(c2C)N(C2CC2)CN(N)C3)C1
InChIInChI=1S/C20H32FN5O/c1-3-27-11-18(22)14-6-7-24(9-14)20-13(2)19-15(8-17(20)21)10-25(23)12-26(19)16-4-5-16/h8,14,16,18H,3-7,9-12,22-23H2,1-2H3/t14-,18-/m1/s1
InChIKeyYKJIYPIDNWLAOG-RDTXWAMCSA-N
XLogP1.94
TPSA70.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The IUPAC name of 7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine (CID 139960202) is 7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine.
What is the SMILES notation for 7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The canonical SMILES for 7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine is CCOC[C@@H](N)[C@@H]1CCN(c2c(F)cc3c(c2C)N(C2CC2)CN(N)C3)C1.
What is the InChIKey of 7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The InChIKey is YKJIYPIDNWLAOG-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H32FN5O/c1-3-27-11-18(22)14-6-7-24(9-14)20-13(2)19-15(8-17(20)21)10-25(23)12-26(19)16-4-5-16/h8,14,16,18H,3-7,9-12,22-23H2,1-2H3/t14-,18-/m1/s1.
What are the key properties of 7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine has a molecular weight of 377.51 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine is sourced from PubChem (CID 139960202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).