[4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

C28H31N3O3S — CID 118647721

IUPAC[4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCc1sc(C(=O)c2cncnc2N[C@@H]2C[C@@H](C)[C@H](O)C2)cc1[C@@H]1OCCc2ccc(C3CC3)cc21
InChIInChI=1S/C28H31N3O3S/c1-15-9-20(11-24(15)32)31-28-23(13-29-14-30-28)26(33)25-12-21(16(2)35-25)27-22-10-19(17-3-4-17)6-5-18(22)7-8-34-27/h5-6,10,12-15,17,20,24,27,32H,3-4,7-9,11H2,1-2H3,(H,29,30,31)/t15-,20-,24-,27+/m1/s1
InChIKeyUAHWVOYJIYEGFM-MJJZIIFGSA-N
MW489.64 g/mol
LogP5.19
Rot. Bonds6

About [4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

[4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 118647721) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is [4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
PubChem CID118647721
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name[4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCc1sc(C(=O)c2cncnc2N[C@@H]2C[C@@H](C)[C@H](O)C2)cc1[C@@H]1OCCc2ccc(C3CC3)cc21
InChIInChI=1S/C28H31N3O3S/c1-15-9-20(11-24(15)32)31-28-23(13-29-14-30-28)26(33)25-12-21(16(2)35-25)27-22-10-19(17-3-4-17)6-5-18(22)7-8-34-27/h5-6,10,12-15,17,20,24,27,32H,3-4,7-9,11H2,1-2H3,(H,29,30,31)/t15-,20-,24-,27+/m1/s1
InChIKeyUAHWVOYJIYEGFM-MJJZIIFGSA-N
XLogP5.19
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of [4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (CID 118647721) is [4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@@H](C)[C@H](O)C2)cc1[C@@H]1OCCc2ccc(C3CC3)cc21.
What is the InChIKey of [4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is UAHWVOYJIYEGFM-MJJZIIFGSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-15-9-20(11-24(15)32)31-28-23(13-29-14-30-28)26(33)25-12-21(16(2)35-25)27-22-10-19(17-3-4-17)6-5-18(22)7-8-34-27/h5-6,10,12-15,17,20,24,27,32H,3-4,7-9,11H2,1-2H3,(H,29,30,31)/t15-,20-,24-,27+/m1/s1.
What are the key properties of [4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
[4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 489.64 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 118647721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).