(3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone

C18H17F2N5OS — CID 142540038

IUPAC(3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
SMILESC[C@H](Nc1nc(C(=O)N2CCC(F)(F)C2)c2sccc2n1)c1ccccn1
InChIInChI=1S/C18H17F2N5OS/c1-11(12-4-2-3-7-21-12)22-17-23-13-5-9-27-15(13)14(24-17)16(26)25-8-6-18(19,20)10-25/h2-5,7,9,11H,6,8,10H2,1H3,(H,22,23,24)/t11-/m0/s1
InChIKeyRWQIQSCYNSGPTN-NSHDSACASA-N
MW389.43 g/mol
LogP3.74
Rot. Bonds4

About (3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone (PubChem CID 142540038) has the molecular formula C18H17F2N5OS and a molecular weight of 389.43 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
PubChem CID142540038
Molecular FormulaC18H17F2N5OS
Molecular Weight389.43 g/mol
Exact Mass389.11
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
SMILESC[C@H](Nc1nc(C(=O)N2CCC(F)(F)C2)c2sccc2n1)c1ccccn1
InChIInChI=1S/C18H17F2N5OS/c1-11(12-4-2-3-7-21-12)22-17-23-13-5-9-27-15(13)14(24-17)16(26)25-8-6-18(19,20)10-25/h2-5,7,9,11H,6,8,10H2,1H3,(H,22,23,24)/t11-/m0/s1
InChIKeyRWQIQSCYNSGPTN-NSHDSACASA-N
XLogP3.74
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone (CID 142540038) is (3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone is C[C@H](Nc1nc(C(=O)N2CCC(F)(F)C2)c2sccc2n1)c1ccccn1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
The InChIKey is RWQIQSCYNSGPTN-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F2N5OS/c1-11(12-4-2-3-7-21-12)22-17-23-13-5-9-27-15(13)14(24-17)16(26)25-8-6-18(19,20)10-25/h2-5,7,9,11H,6,8,10H2,1H3,(H,22,23,24)/t11-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone has a molecular weight of 389.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone is sourced from PubChem (CID 142540038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).