(3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine

C21H22Cl2N6O3 — CID 154684633

IUPAC(3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine
SMILESCOc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(N[C@@H]3COC[C@@H]3N)ncn2)c1Cl
InChIInChI=1S/C21H22Cl2N6O3/c1-30-15-7-16(31-2)19(23)20(18(15)22)29-21-11(4-3-5-25-21)13-6-17(27-10-26-13)28-14-9-32-8-12(14)24/h3-7,10,12,14H,8-9,24H2,1-2H3,(H,25,29)(H,26,27,28)/t12-,14+/m0/s1
InChIKeyYVJVGNXCULHQRU-GXTWGEPZSA-N
MW477.35 g/mol
LogP3.74
Rot. Bonds7

About (3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine

(3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine (PubChem CID 154684633) has the molecular formula C21H22Cl2N6O3 and a molecular weight of 477.35 g/mol. Its IUPAC name is (3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine.

Molecular Properties

Compound Name(3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine
PubChem CID154684633
Molecular FormulaC21H22Cl2N6O3
Molecular Weight477.35 g/mol
Exact Mass476.11
IUPAC Name(3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine
SMILESCOc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(N[C@@H]3COC[C@@H]3N)ncn2)c1Cl
InChIInChI=1S/C21H22Cl2N6O3/c1-30-15-7-16(31-2)19(23)20(18(15)22)29-21-11(4-3-5-25-21)13-6-17(27-10-26-13)28-14-9-32-8-12(14)24/h3-7,10,12,14H,8-9,24H2,1-2H3,(H,25,29)(H,26,27,28)/t12-,14+/m0/s1
InChIKeyYVJVGNXCULHQRU-GXTWGEPZSA-N
XLogP3.74
TPSA116.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine?
The IUPAC name of (3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine (CID 154684633) is (3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine.
What is the SMILES notation for (3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine?
The canonical SMILES for (3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine is COc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(N[C@@H]3COC[C@@H]3N)ncn2)c1Cl.
What is the InChIKey of (3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine?
The InChIKey is YVJVGNXCULHQRU-GXTWGEPZSA-N. The full InChI is InChI=1S/C21H22Cl2N6O3/c1-30-15-7-16(31-2)19(23)20(18(15)22)29-21-11(4-3-5-25-21)13-6-17(27-10-26-13)28-14-9-32-8-12(14)24/h3-7,10,12,14H,8-9,24H2,1-2H3,(H,25,29)(H,26,27,28)/t12-,14+/m0/s1.
What are the key properties of (3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine?
(3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine has a molecular weight of 477.35 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-N-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]oxolane-3,4-diamine is sourced from PubChem (CID 154684633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).