(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol

C18H27N5O4S — CID 146828441

IUPAC(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol
SMILESCCC[C@](S)(CCO)Nc1nc(N)ncc1OCc1nccc(OC)c1OC
InChIInChI=1S/C18H27N5O4S/c1-4-6-18(28,7-9-24)23-16-14(10-21-17(19)22-16)27-11-12-15(26-3)13(25-2)5-8-20-12/h5,8,10,24,28H,4,6-7,9,11H2,1-3H3,(H3,19,21,22,23)/t18-/m0/s1
InChIKeySDNOVYKJCOQBEC-SFHVURJKSA-N
MW409.51 g/mol
LogP2.27
Rot. Bonds11

About (3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol

(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol (PubChem CID 146828441) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol
PubChem CID146828441
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC Name(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol
SMILESCCC[C@](S)(CCO)Nc1nc(N)ncc1OCc1nccc(OC)c1OC
InChIInChI=1S/C18H27N5O4S/c1-4-6-18(28,7-9-24)23-16-14(10-21-17(19)22-16)27-11-12-15(26-3)13(25-2)5-8-20-12/h5,8,10,24,28H,4,6-7,9,11H2,1-3H3,(H3,19,21,22,23)/t18-/m0/s1
InChIKeySDNOVYKJCOQBEC-SFHVURJKSA-N
XLogP2.27
TPSA124.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol?
The IUPAC name of (3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol (CID 146828441) is (3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol.
What is the SMILES notation for (3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol?
The canonical SMILES for (3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol is CCC[C@](S)(CCO)Nc1nc(N)ncc1OCc1nccc(OC)c1OC.
What is the InChIKey of (3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol?
The InChIKey is SDNOVYKJCOQBEC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-4-6-18(28,7-9-24)23-16-14(10-21-17(19)22-16)27-11-12-15(26-3)13(25-2)5-8-20-12/h5,8,10,24,28H,4,6-7,9,11H2,1-3H3,(H3,19,21,22,23)/t18-/m0/s1.
What are the key properties of (3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol?
(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol has a molecular weight of 409.51 g/mol, XLogP of 2.27, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]-3-sulfanylhexan-1-ol is sourced from PubChem (CID 146828441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).