benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate

C27H27FN6O3S — CID 151077614

IUPACbenzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCc1cc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC[C@H](NC(=O)OCc4ccccc4)C3)c2s1
InChIInChI=1S/C27H27FN6O3S/c1-16-10-22-24(38-16)23(33-26(32-22)30-17(2)19-11-20(28)13-29-12-19)25(35)34-9-8-21(14-34)31-27(36)37-15-18-6-4-3-5-7-18/h3-7,10-13,17,21H,8-9,14-15H2,1-2H3,(H,31,36)(H,30,32,33)/t17-,21-/m0/s1
InChIKeyMJLGVQSECXUQDU-UWJYYQICSA-N
MW534.62 g/mol
LogP4.85
Rot. Bonds7

About benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate

benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 151077614) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID151077614
Molecular FormulaC27H27FN6O3S
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Namebenzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCc1cc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC[C@H](NC(=O)OCc4ccccc4)C3)c2s1
InChIInChI=1S/C27H27FN6O3S/c1-16-10-22-24(38-16)23(33-26(32-22)30-17(2)19-11-20(28)13-29-12-19)25(35)34-9-8-21(14-34)31-27(36)37-15-18-6-4-3-5-7-18/h3-7,10-13,17,21H,8-9,14-15H2,1-2H3,(H,31,36)(H,30,32,33)/t17-,21-/m0/s1
InChIKeyMJLGVQSECXUQDU-UWJYYQICSA-N
XLogP4.85
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate (CID 151077614) is benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate is Cc1cc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC[C@H](NC(=O)OCc4ccccc4)C3)c2s1.
What is the InChIKey of benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is MJLGVQSECXUQDU-UWJYYQICSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-16-10-22-24(38-16)23(33-26(32-22)30-17(2)19-11-20(28)13-29-12-19)25(35)34-9-8-21(14-34)31-27(36)37-15-18-6-4-3-5-7-18/h3-7,10-13,17,21H,8-9,14-15H2,1-2H3,(H,31,36)(H,30,32,33)/t17-,21-/m0/s1.
What are the key properties of benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate?
benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 534.62 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 151077614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).