(5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

C14H17FN4 — CID 163470030

IUPAC(5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc(N)nc2c1[C@H](C)CN2C1=CC=C(F)CC1
InChIInChI=1S/C14H17FN4/c1-8-7-19(11-5-3-10(15)4-6-11)13-12(8)9(2)17-14(16)18-13/h3,5,8H,4,6-7H2,1-2H3,(H2,16,17,18)/t8-/m1/s1
InChIKeyBVUPSPIWVVGKHK-MRVPVSSYSA-N
MW260.32 g/mol
LogP2.82
Rot. Bonds1

About (5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

(5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 163470030) has the molecular formula C14H17FN4 and a molecular weight of 260.32 g/mol. Its IUPAC name is (5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name(5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID163470030
Molecular FormulaC14H17FN4
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Name(5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc(N)nc2c1[C@H](C)CN2C1=CC=C(F)CC1
InChIInChI=1S/C14H17FN4/c1-8-7-19(11-5-3-10(15)4-6-11)13-12(8)9(2)17-14(16)18-13/h3,5,8H,4,6-7H2,1-2H3,(H2,16,17,18)/t8-/m1/s1
InChIKeyBVUPSPIWVVGKHK-MRVPVSSYSA-N
XLogP2.82
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
CID 56911215
2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 145481605
5-[5-(Fluoromethyl)-4,6-dimethylpyrimidin-2-yl]-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 177763216
7-Methyl-4-(trifluoromethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 14929636
[7-Methyl-4-(trifluoromethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]methanamine
CID 82390474
2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133322827
(3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 139021549
3-(fluoromethyl)-1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidine
CID 171337697
5-Ethyl-4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-amine
CID 879100
2,7-dimethyl-4-[(E)-prop-1-enyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 58336295
4-(1-Methylpiperidin-4-yl)-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 67302185
2,7-Dimethyl-4-prop-1-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 76765527

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of (5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (CID 163470030) is (5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for (5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for (5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is Cc1nc(N)nc2c1[C@H](C)CN2C1=CC=C(F)CC1.
What is the InChIKey of (5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is BVUPSPIWVVGKHK-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H17FN4/c1-8-7-19(11-5-3-10(15)4-6-11)13-12(8)9(2)17-14(16)18-13/h3,5,8H,4,6-7H2,1-2H3,(H2,16,17,18)/t8-/m1/s1.
What are the key properties of (5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
(5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 260.32 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 163470030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).