(Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine

C17H20BrN5S — CID 144531550

IUPAC(Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine
SMILESN/C(=C1\NC=Nc2[nH]ccc21)C1CCN(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C17H20BrN5S/c18-12-7-13(24-9-12)8-23-5-2-11(3-6-23)15(19)16-14-1-4-20-17(14)22-10-21-16/h1,4,7,9-11,20H,2-3,5-6,8,19H2,(H,21,22)/b16-15-
InChIKeyVPIJHTXMXILCAN-NXVVXOECSA-N
MW406.35 g/mol
LogP3.64
Rot. Bonds3

About (Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine

(Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine (PubChem CID 144531550) has the molecular formula C17H20BrN5S and a molecular weight of 406.35 g/mol. Its IUPAC name is (Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine.

Molecular Properties

Compound Name(Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine
PubChem CID144531550
Molecular FormulaC17H20BrN5S
Molecular Weight406.35 g/mol
Exact Mass405.06
IUPAC Name(Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine
SMILESN/C(=C1\NC=Nc2[nH]ccc21)C1CCN(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C17H20BrN5S/c18-12-7-13(24-9-12)8-23-5-2-11(3-6-23)15(19)16-14-1-4-20-17(14)22-10-21-16/h1,4,7,9-11,20H,2-3,5-6,8,19H2,(H,21,22)/b16-15-
InChIKeyVPIJHTXMXILCAN-NXVVXOECSA-N
XLogP3.64
TPSA69.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine?
The IUPAC name of (Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine (CID 144531550) is (Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine.
What is the SMILES notation for (Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine?
The canonical SMILES for (Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine is N/C(=C1\NC=Nc2[nH]ccc21)C1CCN(Cc2cc(Br)cs2)CC1.
What is the InChIKey of (Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine?
The InChIKey is VPIJHTXMXILCAN-NXVVXOECSA-N. The full InChI is InChI=1S/C17H20BrN5S/c18-12-7-13(24-9-12)8-23-5-2-11(3-6-23)15(19)16-14-1-4-20-17(14)22-10-21-16/h1,4,7,9-11,20H,2-3,5-6,8,19H2,(H,21,22)/b16-15-.
What are the key properties of (Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine?
(Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine has a molecular weight of 406.35 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine is sourced from PubChem (CID 144531550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).