N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine

C27H37FN6O — CID 162761730

IUPACN-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C4CC4)CC3)nc(N3CC[C@@H](F)C3)nc2cc1C#CCCN(C)C
InChIInChI=1S/C27H37FN6O/c1-32(2)12-5-4-6-19-16-24-23(17-25(19)35-3)26(31-27(30-24)34-13-9-20(28)18-34)29-21-10-14-33(15-11-21)22-7-8-22/h16-17,20-22H,5,7-15,18H2,1-3H3,(H,29,30,31)/t20-/m1/s1
InChIKeyNCAAHAAZTNZYFV-HXUWFJFHSA-N
MW480.63 g/mol
LogP3.53
Rot. Bonds7

About N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine

N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine (PubChem CID 162761730) has the molecular formula C27H37FN6O and a molecular weight of 480.63 g/mol. Its IUPAC name is N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine
PubChem CID162761730
Molecular FormulaC27H37FN6O
Molecular Weight480.63 g/mol
Exact Mass480.30
IUPAC NameN-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C4CC4)CC3)nc(N3CC[C@@H](F)C3)nc2cc1C#CCCN(C)C
InChIInChI=1S/C27H37FN6O/c1-32(2)12-5-4-6-19-16-24-23(17-25(19)35-3)26(31-27(30-24)34-13-9-20(28)18-34)29-21-10-14-33(15-11-21)22-7-8-22/h16-17,20-22H,5,7-15,18H2,1-3H3,(H,29,30,31)/t20-/m1/s1
InChIKeyNCAAHAAZTNZYFV-HXUWFJFHSA-N
XLogP3.53
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine
CID 162761751
7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 170323529
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine
CID 162761727
6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 162761687
6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 162761648
7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 170126022
2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
CID 163855179
6-methoxy-7-[4-(4-methylpiperidin-1-yl)but-1-ynyl]-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 162761801
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine
CID 169082820
N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 162761754
ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate
CID 44561028
6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
CID 163722458

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine?
The IUPAC name of N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine (CID 162761730) is N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine.
What is the SMILES notation for N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine?
The canonical SMILES for N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine is COc1cc2c(NC3CCN(C4CC4)CC3)nc(N3CC[C@@H](F)C3)nc2cc1C#CCCN(C)C.
What is the InChIKey of N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine?
The InChIKey is NCAAHAAZTNZYFV-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H37FN6O/c1-32(2)12-5-4-6-19-16-24-23(17-25(19)35-3)26(31-27(30-24)34-13-9-20(28)18-34)29-21-10-14-33(15-11-21)22-7-8-22/h16-17,20-22H,5,7-15,18H2,1-3H3,(H,29,30,31)/t20-/m1/s1.
What are the key properties of N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine?
N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine has a molecular weight of 480.63 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 162761730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).