2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C17H19FN6 — CID 155665983

IUPAC2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESFc1cccc(Nc2nc(N[C@H]3CCCNC3)c3cc[nH]c3n2)c1
InChIInChI=1S/C17H19FN6/c18-11-3-1-4-12(9-11)22-17-23-15-14(6-8-20-15)16(24-17)21-13-5-2-7-19-10-13/h1,3-4,6,8-9,13,19H,2,5,7,10H2,(H3,20,21,22,23,24)/t13-/m0/s1
InChIKeyDDQCGNOJKXCFJZ-ZDUSSCGKSA-N
MW326.38 g/mol
LogP3.00
Rot. Bonds4

About 2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 155665983) has the molecular formula C17H19FN6 and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID155665983
Molecular FormulaC17H19FN6
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC Name2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESFc1cccc(Nc2nc(N[C@H]3CCCNC3)c3cc[nH]c3n2)c1
InChIInChI=1S/C17H19FN6/c18-11-3-1-4-12(9-11)22-17-23-15-14(6-8-20-15)16(24-17)21-13-5-2-7-19-10-13/h1,3-4,6,8-9,13,19H,2,5,7,10H2,(H3,20,21,22,23,24)/t13-/m0/s1
InChIKeyDDQCGNOJKXCFJZ-ZDUSSCGKSA-N
XLogP3.00
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 16657449
5-fluoro-2-N-phenyl-4-N-piperidin-3-ylpyrimidine-2,4-diamine
CID 71014823
4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane
CID 143436974
4-N-cycloheptyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine
CID 112899930
4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 126710802
7-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1H-quinolin-2-one
CID 16657328
4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
3-cyclopropyl-7-N-(3-fluorophenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-c]pyrimidine-5,7-diamine
CID 164763988
1-[2-[2-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 155665955
3-cyclopropyl-7-N-(3-fluorophenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-c]pyrimidine-5,7-diamine;hydrochloride
CID 164763987
3-fluoro-N-(piperidin-3-ylmethyl)aniline
CID 79020017
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 155665983) is 2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Fc1cccc(Nc2nc(N[C@H]3CCCNC3)c3cc[nH]c3n2)c1.
What is the InChIKey of 2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is DDQCGNOJKXCFJZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19FN6/c18-11-3-1-4-12(9-11)22-17-23-15-14(6-8-20-15)16(24-17)21-13-5-2-7-19-10-13/h1,3-4,6,8-9,13,19H,2,5,7,10H2,(H3,20,21,22,23,24)/t13-/m0/s1.
What are the key properties of 2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 326.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 155665983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).