(2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol

C22H24N6OS — CID 153028508

IUPAC(2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCNCCNc1ccc(-c2cc3ncnc(N[C@H](CO)c4ccccc4)c3s2)cn1
InChIInChI=1S/C22H24N6OS/c1-23-9-10-24-20-8-7-16(12-25-20)19-11-17-21(30-19)22(27-14-26-17)28-18(13-29)15-5-3-2-4-6-15/h2-8,11-12,14,18,23,29H,9-10,13H2,1H3,(H,24,25)(H,26,27,28)/t18-/m1/s1
InChIKeyVDIPUFMMSJFRQW-GOSISDBHSA-N
MW420.54 g/mol
LogP3.53
Rot. Bonds9

About (2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 153028508) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is (2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID153028508
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name(2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCNCCNc1ccc(-c2cc3ncnc(N[C@H](CO)c4ccccc4)c3s2)cn1
InChIInChI=1S/C22H24N6OS/c1-23-9-10-24-20-8-7-16(12-25-20)19-11-17-21(30-19)22(27-14-26-17)28-18(13-29)15-5-3-2-4-6-15/h2-8,11-12,14,18,23,29H,9-10,13H2,1H3,(H,24,25)(H,26,27,28)/t18-/m1/s1
InChIKeyVDIPUFMMSJFRQW-GOSISDBHSA-N
XLogP3.53
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 153028508) is (2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol is CNCCNc1ccc(-c2cc3ncnc(N[C@H](CO)c4ccccc4)c3s2)cn1.
What is the InChIKey of (2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is VDIPUFMMSJFRQW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-23-9-10-24-20-8-7-16(12-25-20)19-11-17-21(30-19)22(27-14-26-17)28-18(13-29)15-5-3-2-4-6-15/h2-8,11-12,14,18,23,29H,9-10,13H2,1H3,(H,24,25)(H,26,27,28)/t18-/m1/s1.
What are the key properties of (2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 420.54 g/mol, XLogP of 3.53, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 153028508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).