4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide

C23H29N5O4 — CID 155554448

IUPAC4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2n1
InChIInChI=1S/C23H29N5O4/c1-23(2)13-15(9-11-31-23)32-20-16-8-10-24-19(16)26-22(27-20)25-17-7-6-14(12-18(17)30-5)21(29)28(3)4/h6-8,10,12,15H,9,11,13H2,1-5H3,(H2,24,25,26,27)/t15-/m0/s1
InChIKeyOMAFPTQIFRHSPZ-HNNXBMFYSA-N
MW439.52 g/mol
LogP3.75
Rot. Bonds6

About 4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide

4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide (PubChem CID 155554448) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
PubChem CID155554448
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2n1
InChIInChI=1S/C23H29N5O4/c1-23(2)13-15(9-11-31-23)32-20-16-8-10-24-19(16)26-22(27-20)25-17-7-6-14(12-18(17)30-5)21(29)28(3)4/h6-8,10,12,15H,9,11,13H2,1-5H3,(H2,24,25,26,27)/t15-/m0/s1
InChIKeyOMAFPTQIFRHSPZ-HNNXBMFYSA-N
XLogP3.75
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide (CID 155554448) is 4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide is COc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2n1.
What is the InChIKey of 4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The InChIKey is OMAFPTQIFRHSPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-23(2)13-15(9-11-31-23)32-20-16-8-10-24-19(16)26-22(27-20)25-17-7-6-14(12-18(17)30-5)21(29)28(3)4/h6-8,10,12,15H,9,11,13H2,1-5H3,(H2,24,25,26,27)/t15-/m0/s1.
What are the key properties of 4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide has a molecular weight of 439.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 155554448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).