7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine

C18H17Cl2FN6 — CID 134211344

IUPAC7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine
SMILESNC[C@@]1(F)CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C18H17Cl2FN6/c19-12-2-1-3-13(20)14(12)11-6-10-7-24-17(23)26-15(10)25-16(11)27-5-4-18(21,8-22)9-27/h1-3,6-7H,4-5,8-9,22H2,(H2,23,24,25,26)/t18-/m0/s1
InChIKeyYKGUBQDSTHRASN-SFHVURJKSA-N
MW407.28 g/mol
LogP3.46
Rot. Bonds3

About 7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine

7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine (PubChem CID 134211344) has the molecular formula C18H17Cl2FN6 and a molecular weight of 407.28 g/mol. Its IUPAC name is 7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine
PubChem CID134211344
Molecular FormulaC18H17Cl2FN6
Molecular Weight407.28 g/mol
Exact Mass406.09
IUPAC Name7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine
SMILESNC[C@@]1(F)CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C18H17Cl2FN6/c19-12-2-1-3-13(20)14(12)11-6-10-7-24-17(23)26-15(10)25-16(11)27-5-4-18(21,8-22)9-27/h1-3,6-7H,4-5,8-9,22H2,(H2,23,24,25,26)/t18-/m0/s1
InChIKeyYKGUBQDSTHRASN-SFHVURJKSA-N
XLogP3.46
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(3S)-3-(2-aminoethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine
CID 134211496
7-[(3S)-3-aminopyrrolidin-1-yl]-6-naphthalen-1-ylpyrido[2,3-d]pyrimidin-2-amine
CID 134211362
7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
CID 134211397
[3-fluoro-1-(2-methylphenyl)pyrrolidin-3-yl]methanamine
CID 115025944
8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine
CID 164878727
5-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
CID 155529844
ethane;6-phenylpyrido[2,3-d]pyrimidine-2,7-diamine
CID 91413319
3-(aminomethyl)-1-(2-chlorophenyl)pyrrolidin-3-ol
CID 115035884
2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine
CID 46898413
2-amino-6-(2,6-dichlorophenyl)-8-(3-phenylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 11683289
[1-(3-chloro-2-pyridinyl)-4-methylpiperidin-4-yl]methanamine
CID 107160290
2-N-(1-aminopentan-3-yl)-6-(2,6-dichlorophenyl)-2-N-ethylpyrido[2,3-d]pyrimidine-2,7-diamine
CID 67696778

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine (CID 134211344) is 7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine is NC[C@@]1(F)CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1.
What is the InChIKey of 7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine?
The InChIKey is YKGUBQDSTHRASN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17Cl2FN6/c19-12-2-1-3-13(20)14(12)11-6-10-7-24-17(23)26-15(10)25-16(11)27-5-4-18(21,8-22)9-27/h1-3,6-7H,4-5,8-9,22H2,(H2,23,24,25,26)/t18-/m0/s1.
What are the key properties of 7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine?
7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine has a molecular weight of 407.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 134211344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).