2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride

C21H29ClN6OS — CID 167377311

IUPAC2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCc1noc(C)c1-c1csc2c(N[C@@H](C)CN3CCNCC3)nc(C3CC3)nc12.Cl
InChIInChI=1S/C21H28N6OS.ClH/c1-12(10-27-8-6-22-7-9-27)23-21-19-18(24-20(25-21)15-4-5-15)16(11-29-19)17-13(2)26-28-14(17)3;/h11-12,15,22H,4-10H2,1-3H3,(H,23,24,25);1H/t12-;/m0./s1
InChIKeyFOPDTXAIVFTPIZ-YDALLXLXSA-N
MW449.02 g/mol
LogP3.97
Rot. Bonds6

About 2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride

2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride (PubChem CID 167377311) has the molecular formula C21H29ClN6OS and a molecular weight of 449.02 g/mol. Its IUPAC name is 2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride
PubChem CID167377311
Molecular FormulaC21H29ClN6OS
Molecular Weight449.02 g/mol
Exact Mass448.18
IUPAC Name2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCc1noc(C)c1-c1csc2c(N[C@@H](C)CN3CCNCC3)nc(C3CC3)nc12.Cl
InChIInChI=1S/C21H28N6OS.ClH/c1-12(10-27-8-6-22-7-9-27)23-21-19-18(24-20(25-21)15-4-5-15)16(11-29-19)17-13(2)26-28-14(17)3;/h11-12,15,22H,4-10H2,1-3H3,(H,23,24,25);1H/t12-;/m0./s1
InChIKeyFOPDTXAIVFTPIZ-YDALLXLXSA-N
XLogP3.97
TPSA79.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride (CID 167377311) is 2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride is Cc1noc(C)c1-c1csc2c(N[C@@H](C)CN3CCNCC3)nc(C3CC3)nc12.Cl.
What is the InChIKey of 2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is FOPDTXAIVFTPIZ-YDALLXLXSA-N. The full InChI is InChI=1S/C21H28N6OS.ClH/c1-12(10-27-8-6-22-7-9-27)23-21-19-18(24-20(25-21)15-4-5-15)16(11-29-19)17-13(2)26-28-14(17)3;/h11-12,15,22H,4-10H2,1-3H3,(H,23,24,25);1H/t12-;/m0./s1.
What are the key properties of 2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride?
2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 449.02 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-piperazin-1-ylpropan-2-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 167377311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).