[2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate

C21H25F2N7O3S — CID 176866847

IUPAC[2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate
SMILESCC(C)(COC(N)=O)Nc1nc(N2CC=C(c3ncc(C(F)F)cn3)CC2)nc2c1[S@@](=O)CC2
InChIInChI=1S/C21H25F2N7O3S/c1-21(2,11-33-19(24)31)29-18-15-14(5-8-34(15)32)27-20(28-18)30-6-3-12(4-7-30)17-25-9-13(10-26-17)16(22)23/h3,9-10,16H,4-8,11H2,1-2H3,(H2,24,31)(H,27,28,29)/t34-/m0/s1
InChIKeyKVLMEHVUFCQCQP-UMSFTDKQSA-N
MW493.54 g/mol
LogP2.45
Rot. Bonds7

About [2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate

[2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate (PubChem CID 176866847) has the molecular formula C21H25F2N7O3S and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate.

Molecular Properties

Compound Name[2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate
PubChem CID176866847
Molecular FormulaC21H25F2N7O3S
Molecular Weight493.54 g/mol
Exact Mass493.17
IUPAC Name[2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate
SMILESCC(C)(COC(N)=O)Nc1nc(N2CC=C(c3ncc(C(F)F)cn3)CC2)nc2c1[S@@](=O)CC2
InChIInChI=1S/C21H25F2N7O3S/c1-21(2,11-33-19(24)31)29-18-15-14(5-8-34(15)32)27-20(28-18)30-6-3-12(4-7-30)17-25-9-13(10-26-17)16(22)23/h3,9-10,16H,4-8,11H2,1-2H3,(H2,24,31)(H,27,28,29)/t34-/m0/s1
InChIKeyKVLMEHVUFCQCQP-UMSFTDKQSA-N
XLogP2.45
TPSA136.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate?
The IUPAC name of [2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate (CID 176866847) is [2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate.
What is the SMILES notation for [2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate?
The canonical SMILES for [2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate is CC(C)(COC(N)=O)Nc1nc(N2CC=C(c3ncc(C(F)F)cn3)CC2)nc2c1[S@@](=O)CC2.
What is the InChIKey of [2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate?
The InChIKey is KVLMEHVUFCQCQP-UMSFTDKQSA-N. The full InChI is InChI=1S/C21H25F2N7O3S/c1-21(2,11-33-19(24)31)29-18-15-14(5-8-34(15)32)27-20(28-18)30-6-3-12(4-7-30)17-25-9-13(10-26-17)16(22)23/h3,9-10,16H,4-8,11H2,1-2H3,(H2,24,31)(H,27,28,29)/t34-/m0/s1.
What are the key properties of [2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate?
[2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate has a molecular weight of 493.54 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5S)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate is sourced from PubChem (CID 176866847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).